tert-butyl (3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carboxylate

C21H31ClN2O4 — CID 59201433

IUPACtert-butyl (3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carboxylate
SMILESCCNC(=O)COC(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H31ClN2O4/c1-5-23-18(25)14-27-19(15-8-6-10-17(22)12-15)16-9-7-11-24(13-16)20(26)28-21(2,3)4/h6,8,10,12,16,19H,5,7,9,11,13-14H2,1-4H3,(H,23,25)/t16-,19?/m1/s1
InChIKeyVBJFVBKSYDBJPD-VTBWFHPJSA-N
MW410.94 g/mol
LogP4.18
Rot. Bonds6

About tert-butyl (3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carboxylate (PubChem CID 59201433) has the molecular formula C21H31ClN2O4 and a molecular weight of 410.94 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carboxylate
PubChem CID59201433
Molecular FormulaC21H31ClN2O4
Molecular Weight410.94 g/mol
Exact Mass410.20
IUPAC Nametert-butyl (3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carboxylate
SMILESCCNC(=O)COC(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H31ClN2O4/c1-5-23-18(25)14-27-19(15-8-6-10-17(22)12-15)16-9-7-11-24(13-16)20(26)28-21(2,3)4/h6,8,10,12,16,19H,5,7,9,11,13-14H2,1-4H3,(H,23,25)/t16-,19?/m1/s1
InChIKeyVBJFVBKSYDBJPD-VTBWFHPJSA-N
XLogP4.18
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.94
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]azepane-1-carboxylate
CID 68708683
tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 44555022
tert-butyl 3-[1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
CID 143486993
[(2S)-2-[[(3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carbonyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid
CID 68715808
3-[(3-chlorophenyl)-[2-oxo-2-(propylamino)ethoxy]methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 68716016
tert-butyl 3-[1-amino-2-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
CID 11631457
butyl 3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate
CID 89497232
2-[(3-chlorophenyl)-[1-[1-(methylamino)-3-(oxepan-3-yl)propan-2-yl]piperidin-3-yl]methoxy]-N-ethylacetamide
CID 68706968
2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl N-ethylcarbamate
CID 68711863
3-[(3-chlorophenyl)-[2-oxo-2-(propan-2-ylamino)ethoxy]methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 68713678
(3R)-3-[(R)-(3-chlorophenyl)-[2-(2-methoxyethylamino)-2-oxoethoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 59201678
tert-butyl 3-[(3-chlorophenyl)-iodomethyl]azetidine-1-carboxylate
CID 154662324

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carboxylate (CID 59201433) is tert-butyl (3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carboxylate is CCNC(=O)COC(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carboxylate?
The InChIKey is VBJFVBKSYDBJPD-VTBWFHPJSA-N. The full InChI is InChI=1S/C21H31ClN2O4/c1-5-23-18(25)14-27-19(15-8-6-10-17(22)12-15)16-9-7-11-24(13-16)20(26)28-21(2,3)4/h6,8,10,12,16,19H,5,7,9,11,13-14H2,1-4H3,(H,23,25)/t16-,19?/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carboxylate has a molecular weight of 410.94 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 59201433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).