(3S,5R)-3-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid

C22H30ClN3O5 — CID 90687622

IUPAC(3S,5R)-3-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H](C(=O)N(Cc2ccccc2Cl)C2CC2)CN(C(=O)O)C1
InChIInChI=1S/C22H30ClN3O5/c1-22(2,3)31-20(28)24-16-10-15(11-25(13-16)21(29)30)19(27)26(17-8-9-17)12-14-6-4-5-7-18(14)23/h4-7,15-17H,8-13H2,1-3H3,(H,24,28)(H,29,30)/t15-,16+/m0/s1
InChIKeyUAYXCKCMKZXTSV-JKSUJKDBSA-N
MW451.95 g/mol
LogP3.72
Rot. Bonds5

About (3S,5R)-3-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid

(3S,5R)-3-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid (PubChem CID 90687622) has the molecular formula C22H30ClN3O5 and a molecular weight of 451.95 g/mol. Its IUPAC name is (3S,5R)-3-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-3-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
PubChem CID90687622
Molecular FormulaC22H30ClN3O5
Molecular Weight451.95 g/mol
Exact Mass451.19
IUPAC Name(3S,5R)-3-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H](C(=O)N(Cc2ccccc2Cl)C2CC2)CN(C(=O)O)C1
InChIInChI=1S/C22H30ClN3O5/c1-22(2,3)31-20(28)24-16-10-15(11-25(13-16)21(29)30)19(27)26(17-8-9-17)12-14-6-4-5-7-18(14)23/h4-7,15-17H,8-13H2,1-3H3,(H,24,28)(H,29,30)/t15-,16+/m0/s1
InChIKeyUAYXCKCMKZXTSV-JKSUJKDBSA-N
XLogP3.72
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.95
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzoyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 67500512
tert-butyl N-(1-acetyl-5-phenylpiperidin-3-yl)carbamate
CID 112544487
tert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 63302872
ethyl 2-[(2-chlorophenyl)methyl-[2,2-dicyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate
CID 86625680
tert-butyl N-[5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate
CID 69066986
9H-fluoren-9-ylmethyl (3S,5R)-3-[benzyl-(3-methyl-2-phenylbutyl)carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 69073351
methyl (3R)-3-(dibenzylamino)cyclopentane-1-carboxylate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 159448743
tert-butyl N-(1-benzoylpiperidin-3-yl)carbamate
CID 60549057
tert-butyl N-[2-(3-bromo-4-chlorophenyl)-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 172604228
tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aS,6aR)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane;methanol
CID 158647925
tert-butyl N-[(2-bromo-3-chlorophenyl)methyl]-N-cyclopropylcarbamate
CID 162786554
tert-butyl N-[(3R)-1-[2-[(2-chlorophenyl)methyl]-4,4-dimethoxy-1-methylsulfanyl-3-oxobut-1-enyl]piperidin-3-yl]carbamate
CID 86611839

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid?
The IUPAC name of (3S,5R)-3-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid (CID 90687622) is (3S,5R)-3-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S,5R)-3-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid?
The canonical SMILES for (3S,5R)-3-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid is CC(C)(C)OC(=O)N[C@@H]1C[C@H](C(=O)N(Cc2ccccc2Cl)C2CC2)CN(C(=O)O)C1.
What is the InChIKey of (3S,5R)-3-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid?
The InChIKey is UAYXCKCMKZXTSV-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H30ClN3O5/c1-22(2,3)31-20(28)24-16-10-15(11-25(13-16)21(29)30)19(27)26(17-8-9-17)12-14-6-4-5-7-18(14)23/h4-7,15-17H,8-13H2,1-3H3,(H,24,28)(H,29,30)/t15-,16+/m0/s1.
What are the key properties of (3S,5R)-3-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid?
(3S,5R)-3-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid has a molecular weight of 451.95 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 90687622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).