[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate

C19H27ClN2O4 — CID 7447942

IUPAC[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)NC(=O)NC1CCCC1
InChIInChI=1S/C19H27ClN2O4/c20-19-8-12-5-13(9-19)7-18(6-12,11-19)16(24)26-10-15(23)22-17(25)21-14-3-1-2-4-14/h12-14H,1-11H2,(H2,21,22,23,25)/t12-,13+,18?,19?
InChIKeyXKMVHPGQDYDDJT-NFAYLAGKSA-N
MW382.89 g/mol
LogP2.88
Rot. Bonds4

About [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate (PubChem CID 7447942) has the molecular formula C19H27ClN2O4 and a molecular weight of 382.89 g/mol. Its IUPAC name is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
PubChem CID7447942
Molecular FormulaC19H27ClN2O4
Molecular Weight382.89 g/mol
Exact Mass382.17
IUPAC Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)NC(=O)NC1CCCC1
InChIInChI=1S/C19H27ClN2O4/c20-19-8-12-5-13(9-19)7-18(6-12,11-19)16(24)26-10-15(23)22-17(25)21-14-3-1-2-4-14/h12-14H,1-11H2,(H2,21,22,23,25)/t12-,13+,18?,19?
InChIKeyXKMVHPGQDYDDJT-NFAYLAGKSA-N
XLogP2.88
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 2406578
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7447991
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 23314777
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 9408244
[2-(cyclooctylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 23761708
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888670
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-[(5S,7S)-3-hydroxy-1-adamantyl]acetate
CID 23376803
(5S,7R)-3-chloro-N-[2-(cyclopentylamino)-2-oxoethyl]adamantane-1-carboxamide
CID 9214078
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843970
(5S,7S)-3-chloro-N-[2-(cycloheptylamino)-2-oxoethyl]adamantane-1-carboxamide
CID 23350542
[2-(4-bromoanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98288431
[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 3-chloroadamantane-1-carboxylate
CID 5202139

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate (CID 7447942) is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The canonical SMILES for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate is O=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)NC(=O)NC1CCCC1.
What is the InChIKey of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The InChIKey is XKMVHPGQDYDDJT-NFAYLAGKSA-N. The full InChI is InChI=1S/C19H27ClN2O4/c20-19-8-12-5-13(9-19)7-18(6-12,11-19)16(24)26-10-15(23)22-17(25)21-14-3-1-2-4-14/h12-14H,1-11H2,(H2,21,22,23,25)/t12-,13+,18?,19?.
What are the key properties of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate has a molecular weight of 382.89 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 7447942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).