tert-butyl 4-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[ethyl-(4-fluorophenoxy)carbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;methane

C31H40Cl2FN3O5 — CID 158558459

IUPACtert-butyl 4-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[ethyl-(4-fluorophenoxy)carbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;methane
SMILESC.CCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H36Cl2FN3O5.CH4/c1-5-36(29(39)40-22-9-7-21(33)8-10-22)26-18-35(17-23(26)20-6-11-24(31)25(32)16-20)27(37)19-12-14-34(15-13-19)28(38)41-30(2,3)4;/h6-11,16,19,23,26H,5,12-15,17-18H2,1-4H3;1H4/t23-,26+;/m0./s1
InChIKeyHQOVWCTXXBLWIX-HWJSIUBNSA-N
MW624.58 g/mol
LogP7.23
Rot. Bonds5

About tert-butyl 4-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[ethyl-(4-fluorophenoxy)carbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;methane

tert-butyl 4-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[ethyl-(4-fluorophenoxy)carbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;methane (PubChem CID 158558459) has the molecular formula C31H40Cl2FN3O5 and a molecular weight of 624.58 g/mol. Its IUPAC name is tert-butyl 4-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[ethyl-(4-fluorophenoxy)carbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;methane.

Molecular Properties

Compound Nametert-butyl 4-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[ethyl-(4-fluorophenoxy)carbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;methane
PubChem CID158558459
Molecular FormulaC31H40Cl2FN3O5
Molecular Weight624.58 g/mol
Exact Mass623.23
IUPAC Nametert-butyl 4-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[ethyl-(4-fluorophenoxy)carbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;methane
SMILESC.CCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H36Cl2FN3O5.CH4/c1-5-36(29(39)40-22-9-7-21(33)8-10-22)26-18-35(17-23(26)20-6-11-24(31)25(32)16-20)27(37)19-12-14-34(15-13-19)28(38)41-30(2,3)4;/h6-11,16,19,23,26H,5,12-15,17-18H2,1-4H3;1H4/t23-,26+;/m0./s1
InChIKeyHQOVWCTXXBLWIX-HWJSIUBNSA-N
XLogP7.23
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.58
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-fluorophenyl) N-[4-(3,4-dichlorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 75989744
(4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-fluoropyridine-2-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 53247362
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 58312637
(4-fluorophenyl) N-[(3S,4R)-1-[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 58303151
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-oxopiperidine-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 67237922
(4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(4-cyanobenzoyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 75989661
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(3-methoxycyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 58312681
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(2-cyanoacetyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 58312620
(4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 75989273
(4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-[1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 163761691
(4-fluorophenyl) N-[4-(3,4-dichlorophenyl)-1-[1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 76753255
(4-fluorophenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58303007

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[ethyl-(4-fluorophenoxy)carbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;methane?
The IUPAC name of tert-butyl 4-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[ethyl-(4-fluorophenoxy)carbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;methane (CID 158558459) is tert-butyl 4-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[ethyl-(4-fluorophenoxy)carbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;methane.
What is the SMILES notation for tert-butyl 4-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[ethyl-(4-fluorophenoxy)carbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;methane?
The canonical SMILES for tert-butyl 4-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[ethyl-(4-fluorophenoxy)carbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;methane is C.CCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl 4-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[ethyl-(4-fluorophenoxy)carbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;methane?
The InChIKey is HQOVWCTXXBLWIX-HWJSIUBNSA-N. The full InChI is InChI=1S/C30H36Cl2FN3O5.CH4/c1-5-36(29(39)40-22-9-7-21(33)8-10-22)26-18-35(17-23(26)20-6-11-24(31)25(32)16-20)27(37)19-12-14-34(15-13-19)28(38)41-30(2,3)4;/h6-11,16,19,23,26H,5,12-15,17-18H2,1-4H3;1H4/t23-,26+;/m0./s1.
What are the key properties of tert-butyl 4-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[ethyl-(4-fluorophenoxy)carbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;methane?
tert-butyl 4-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[ethyl-(4-fluorophenoxy)carbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;methane has a molecular weight of 624.58 g/mol, XLogP of 7.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3R,4S)-3-(3,4-dichlorophenyl)-4-[ethyl-(4-fluorophenoxy)carbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;methane is sourced from PubChem (CID 158558459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).