tert-butyl N-[(3S,5R)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]piperidin-3-yl]carbamate

C21H29Cl2N3O3 — CID 78350457

IUPACtert-butyl N-[(3S,5R)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CNC[C@H](C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)C1
InChIInChI=1S/C21H29Cl2N3O3/c1-21(2,3)29-20(28)25-15-9-14(10-24-11-15)19(27)26(16-7-8-16)12-13-5-4-6-17(22)18(13)23/h4-6,14-16,24H,7-12H2,1-3H3,(H,25,28)/t14-,15+/m1/s1
InChIKeyVPHFZAIDKCROMZ-CABCVRRESA-N
MW442.39 g/mol
LogP3.99
Rot. Bonds5

About tert-butyl N-[(3S,5R)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]piperidin-3-yl]carbamate

tert-butyl N-[(3S,5R)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]piperidin-3-yl]carbamate (PubChem CID 78350457) has the molecular formula C21H29Cl2N3O3 and a molecular weight of 442.39 g/mol. Its IUPAC name is tert-butyl N-[(3S,5R)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,5R)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]piperidin-3-yl]carbamate
PubChem CID78350457
Molecular FormulaC21H29Cl2N3O3
Molecular Weight442.39 g/mol
Exact Mass441.16
IUPAC Nametert-butyl N-[(3S,5R)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CNC[C@H](C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)C1
InChIInChI=1S/C21H29Cl2N3O3/c1-21(2,3)29-20(28)25-15-9-14(10-24-11-15)19(27)26(16-7-8-16)12-13-5-4-6-17(22)18(13)23/h4-6,14-16,24H,7-12H2,1-3H3,(H,25,28)/t14-,15+/m1/s1
InChIKeyVPHFZAIDKCROMZ-CABCVRRESA-N
XLogP3.99
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(3S,5R)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]piperidin-3-yl]carbamate with MolForge

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Related Compounds

(3R,4S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 44481067
N-(3-chlorobenzyl)-1-cyclopropyl-6-oxo-3-piperidinecarboxamide
CID 24816739
tert-butyl N-[(3S,5R)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]piperidin-1-ium-3-yl]carbamate
CID 117072157
N-(2-chlorobenzyl)-1-cyclopropyl-6-oxo-3-piperidinecarboxamide
CID 24816633
tert-butyl N-[[1-[(2S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
CID 90675576
tert-butyl N-[[1-[(2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]methyl]carbamate
CID 90675577
tert-butyl N-[[(3S)-1-[(2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
CID 90675595
tert-butyl N-[[(3S)-1-[(2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
CID 90675596
tert-butyl N-[[(3R)-1-[(2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
CID 90675613
tert-butyl N-[[(3R)-1-[(2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
CID 90675614
N-(2,5-dichlorobenzyl)-2-(1-isobutyl-3-oxo-2-piperazinyl)acetamide
CID 56896085
methyl N-[3-[[(1S)-1-(2,3-dichlorophenyl)ethyl]amino]-3-oxopropyl]carbamate
CID 97562275

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,5R)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,5R)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]piperidin-3-yl]carbamate (CID 78350457) is tert-butyl N-[(3S,5R)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,5R)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,5R)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CNC[C@H](C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)C1.
What is the InChIKey of tert-butyl N-[(3S,5R)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]piperidin-3-yl]carbamate?
The InChIKey is VPHFZAIDKCROMZ-CABCVRRESA-N. The full InChI is InChI=1S/C21H29Cl2N3O3/c1-21(2,3)29-20(28)25-15-9-14(10-24-11-15)19(27)26(16-7-8-16)12-13-5-4-6-17(22)18(13)23/h4-6,14-16,24H,7-12H2,1-3H3,(H,25,28)/t14-,15+/m1/s1.
What are the key properties of tert-butyl N-[(3S,5R)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3S,5R)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]piperidin-3-yl]carbamate has a molecular weight of 442.39 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,5R)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 78350457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).