(3R,5S)-3-amino-5-[[4-chloro-3-(3-methoxypropoxy)phenyl]methyl-cyclopropylcarbamoyl]piperidine-1-carboxylic acid

C21H30ClN3O5 — CID 91213995

IUPAC(3R,5S)-3-amino-5-[[4-chloro-3-(3-methoxypropoxy)phenyl]methyl-cyclopropylcarbamoyl]piperidine-1-carboxylic acid
SMILESCOCCCOc1cc(CN(C(=O)[C@H]2C[C@@H](N)CN(C(=O)O)C2)C2CC2)ccc1Cl
InChIInChI=1S/C21H30ClN3O5/c1-29-7-2-8-30-19-9-14(3-6-18(19)22)11-25(17-4-5-17)20(26)15-10-16(23)13-24(12-15)21(27)28/h3,6,9,15-17H,2,4-5,7-8,10-13,23H2,1H3,(H,27,28)/t15-,16+/m0/s1
InChIKeyUYNXMFRVQLMFNQ-JKSUJKDBSA-N
MW439.94 g/mol
LogP2.57
Rot. Bonds9

About (3R,5S)-3-amino-5-[[4-chloro-3-(3-methoxypropoxy)phenyl]methyl-cyclopropylcarbamoyl]piperidine-1-carboxylic acid

(3R,5S)-3-amino-5-[[4-chloro-3-(3-methoxypropoxy)phenyl]methyl-cyclopropylcarbamoyl]piperidine-1-carboxylic acid (PubChem CID 91213995) has the molecular formula C21H30ClN3O5 and a molecular weight of 439.94 g/mol. Its IUPAC name is (3R,5S)-3-amino-5-[[4-chloro-3-(3-methoxypropoxy)phenyl]methyl-cyclopropylcarbamoyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-3-amino-5-[[4-chloro-3-(3-methoxypropoxy)phenyl]methyl-cyclopropylcarbamoyl]piperidine-1-carboxylic acid
PubChem CID91213995
Molecular FormulaC21H30ClN3O5
Molecular Weight439.94 g/mol
Exact Mass439.19
IUPAC Name(3R,5S)-3-amino-5-[[4-chloro-3-(3-methoxypropoxy)phenyl]methyl-cyclopropylcarbamoyl]piperidine-1-carboxylic acid
SMILESCOCCCOc1cc(CN(C(=O)[C@H]2C[C@@H](N)CN(C(=O)O)C2)C2CC2)ccc1Cl
InChIInChI=1S/C21H30ClN3O5/c1-29-7-2-8-30-19-9-14(3-6-18(19)22)11-25(17-4-5-17)20(26)15-10-16(23)13-24(12-15)21(27)28/h3,6,9,15-17H,2,4-5,7-8,10-13,23H2,1H3,(H,27,28)/t15-,16+/m0/s1
InChIKeyUYNXMFRVQLMFNQ-JKSUJKDBSA-N
XLogP2.57
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,5R)-5-(tert-butylcarbamoylamino)-N-[[4-chloro-3-(3-methoxypropoxy)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide
CID 15984686
[4-chloro-3-(3-methoxypropoxy)phenyl]methanol
CID 70333908
3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-oxopiperidine-1-carboxylic acid
CID 66896146
9H-fluoren-9-ylmethyl 3-amino-5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidine-1-carboxylate
CID 69064234
N-cyclopropyl-N-[(3,4-dichlorophenyl)methyl]-2-methoxyacetamide
CID 61061923
(3S,4R)-4-[4-chloro-3-(trifluoromethyl)phenyl]-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxypiperidine-1-carboxylic acid
CID 68514953
(3S,5R)-3-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 90687622
3-amino-N-cyclopropyl-N-[(4-ethylphenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 84584678
3-amino-N-cyclopropyl-N-[(3-methylphenyl)methyl]cyclopentane-1-carboxamide
CID 66009589
(3S,4R)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid
CID 67062234
N-[(4-carbamoylphenyl)methyl]-N-cyclopropyl-1-(3,4-dichlorobenzoyl)piperidine-3-carboxamide
CID 46410305
[1-[4-chloro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]urea
CID 123935421

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-amino-5-[[4-chloro-3-(3-methoxypropoxy)phenyl]methyl-cyclopropylcarbamoyl]piperidine-1-carboxylic acid?
The IUPAC name of (3R,5S)-3-amino-5-[[4-chloro-3-(3-methoxypropoxy)phenyl]methyl-cyclopropylcarbamoyl]piperidine-1-carboxylic acid (CID 91213995) is (3R,5S)-3-amino-5-[[4-chloro-3-(3-methoxypropoxy)phenyl]methyl-cyclopropylcarbamoyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R,5S)-3-amino-5-[[4-chloro-3-(3-methoxypropoxy)phenyl]methyl-cyclopropylcarbamoyl]piperidine-1-carboxylic acid?
The canonical SMILES for (3R,5S)-3-amino-5-[[4-chloro-3-(3-methoxypropoxy)phenyl]methyl-cyclopropylcarbamoyl]piperidine-1-carboxylic acid is COCCCOc1cc(CN(C(=O)[C@H]2C[C@@H](N)CN(C(=O)O)C2)C2CC2)ccc1Cl.
What is the InChIKey of (3R,5S)-3-amino-5-[[4-chloro-3-(3-methoxypropoxy)phenyl]methyl-cyclopropylcarbamoyl]piperidine-1-carboxylic acid?
The InChIKey is UYNXMFRVQLMFNQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H30ClN3O5/c1-29-7-2-8-30-19-9-14(3-6-18(19)22)11-25(17-4-5-17)20(26)15-10-16(23)13-24(12-15)21(27)28/h3,6,9,15-17H,2,4-5,7-8,10-13,23H2,1H3,(H,27,28)/t15-,16+/m0/s1.
What are the key properties of (3R,5S)-3-amino-5-[[4-chloro-3-(3-methoxypropoxy)phenyl]methyl-cyclopropylcarbamoyl]piperidine-1-carboxylic acid?
(3R,5S)-3-amino-5-[[4-chloro-3-(3-methoxypropoxy)phenyl]methyl-cyclopropylcarbamoyl]piperidine-1-carboxylic acid has a molecular weight of 439.94 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-amino-5-[[4-chloro-3-(3-methoxypropoxy)phenyl]methyl-cyclopropylcarbamoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 91213995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).