[4-(octoxycarbonylamino)phenyl] 2-oxocyclopentane-1-carboxylate

C21H29NO5 — CID 58833921

IUPAC[4-(octoxycarbonylamino)phenyl] 2-oxocyclopentane-1-carboxylate
SMILESCCCCCCCCOC(=O)Nc1ccc(OC(=O)C2CCCC2=O)cc1
InChIInChI=1S/C21H29NO5/c1-2-3-4-5-6-7-15-26-21(25)22-16-11-13-17(14-12-16)27-20(24)18-9-8-10-19(18)23/h11-14,18H,2-10,15H2,1H3,(H,22,25)
InChIKeyMCRHCFOVENBHLP-UHFFFAOYSA-N
MW375.47 g/mol
LogP4.87
Rot. Bonds10

About [4-(octoxycarbonylamino)phenyl] 2-oxocyclopentane-1-carboxylate

[4-(octoxycarbonylamino)phenyl] 2-oxocyclopentane-1-carboxylate (PubChem CID 58833921) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is [4-(octoxycarbonylamino)phenyl] 2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Name[4-(octoxycarbonylamino)phenyl] 2-oxocyclopentane-1-carboxylate
PubChem CID58833921
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name[4-(octoxycarbonylamino)phenyl] 2-oxocyclopentane-1-carboxylate
SMILESCCCCCCCCOC(=O)Nc1ccc(OC(=O)C2CCCC2=O)cc1
InChIInChI=1S/C21H29NO5/c1-2-3-4-5-6-7-15-26-21(25)22-16-11-13-17(14-12-16)27-20(24)18-9-8-10-19(18)23/h11-14,18H,2-10,15H2,1H3,(H,22,25)
InChIKeyMCRHCFOVENBHLP-UHFFFAOYSA-N
XLogP4.87
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
hexadecyl N-(4-methoxyphenyl)carbamate
CID 46229876
4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
CID 122381911
dodecyl N-(4-hydroxyphenyl)carbamate
CID 139715223
decyl N-(4-hydroxyphenyl)carbamate
CID 139715215
dodecyl N-phenylcarbamate
CID 521818
hexyl N-[4-(2-methylbut-3-en-2-yloxy)phenyl]carbamate
CID 139639174
butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate
CID 70896336
decyl N-[4-(2-piperidin-1-ylethoxy)phenyl]carbamate;hydrochloride
CID 24836575
octyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 54463320
4-[dodecyl(ethyl)amino]butyl N-[4-[4-[dodecyl(ethyl)amino]butoxycarbonylamino]phenyl]carbamate
CID 139953680
octyl N-[(1S)-2-oxocyclobutyl]carbamate
CID 147728041

Frequently Asked Questions

What is the IUPAC name of [4-(octoxycarbonylamino)phenyl] 2-oxocyclopentane-1-carboxylate?
The IUPAC name of [4-(octoxycarbonylamino)phenyl] 2-oxocyclopentane-1-carboxylate (CID 58833921) is [4-(octoxycarbonylamino)phenyl] 2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for [4-(octoxycarbonylamino)phenyl] 2-oxocyclopentane-1-carboxylate?
The canonical SMILES for [4-(octoxycarbonylamino)phenyl] 2-oxocyclopentane-1-carboxylate is CCCCCCCCOC(=O)Nc1ccc(OC(=O)C2CCCC2=O)cc1.
What is the InChIKey of [4-(octoxycarbonylamino)phenyl] 2-oxocyclopentane-1-carboxylate?
The InChIKey is MCRHCFOVENBHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5/c1-2-3-4-5-6-7-15-26-21(25)22-16-11-13-17(14-12-16)27-20(24)18-9-8-10-19(18)23/h11-14,18H,2-10,15H2,1H3,(H,22,25).
What are the key properties of [4-(octoxycarbonylamino)phenyl] 2-oxocyclopentane-1-carboxylate?
[4-(octoxycarbonylamino)phenyl] 2-oxocyclopentane-1-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 4.87, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(octoxycarbonylamino)phenyl] 2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 58833921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).