propan-2-yl 2-chloro-5-[(cycloheptyloxycarbonylamino)carbamoylamino]-4-fluorobenzoate

C19H25ClFN3O5 — CID 70510257

IUPACpropan-2-yl 2-chloro-5-[(cycloheptyloxycarbonylamino)carbamoylamino]-4-fluorobenzoate
SMILESCC(C)OC(=O)c1cc(NC(=O)NNC(=O)OC2CCCCCC2)c(F)cc1Cl
InChIInChI=1S/C19H25ClFN3O5/c1-11(2)28-17(25)13-9-16(15(21)10-14(13)20)22-18(26)23-24-19(27)29-12-7-5-3-4-6-8-12/h9-12H,3-8H2,1-2H3,(H,24,27)(H2,22,23,26)
InChIKeyNASAMIUVMLRCJT-UHFFFAOYSA-N
MW429.88 g/mol
LogP4.53
Rot. Bonds4

About propan-2-yl 2-chloro-5-[(cycloheptyloxycarbonylamino)carbamoylamino]-4-fluorobenzoate

propan-2-yl 2-chloro-5-[(cycloheptyloxycarbonylamino)carbamoylamino]-4-fluorobenzoate (PubChem CID 70510257) has the molecular formula C19H25ClFN3O5 and a molecular weight of 429.88 g/mol. Its IUPAC name is propan-2-yl 2-chloro-5-[(cycloheptyloxycarbonylamino)carbamoylamino]-4-fluorobenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-5-[(cycloheptyloxycarbonylamino)carbamoylamino]-4-fluorobenzoate
PubChem CID70510257
Molecular FormulaC19H25ClFN3O5
Molecular Weight429.88 g/mol
Exact Mass429.15
IUPAC Namepropan-2-yl 2-chloro-5-[(cycloheptyloxycarbonylamino)carbamoylamino]-4-fluorobenzoate
SMILESCC(C)OC(=O)c1cc(NC(=O)NNC(=O)OC2CCCCCC2)c(F)cc1Cl
InChIInChI=1S/C19H25ClFN3O5/c1-11(2)28-17(25)13-9-16(15(21)10-14(13)20)22-18(26)23-24-19(27)29-12-7-5-3-4-6-8-12/h9-12H,3-8H2,1-2H3,(H,24,27)(H2,22,23,26)
InChIKeyNASAMIUVMLRCJT-UHFFFAOYSA-N
XLogP4.53
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoic acid
CID 110192823
propan-2-yl 5-benzamido-2-chloro-4-fluorobenzoate
CID 507314
propan-2-yl 2-chloro-5-(cyclohexyloxycarbothioylamino)benzoate
CID 3005976
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8651306
propan-2-yl 2-chloro-4-fluoro-5-methylbenzoate
CID 22955956
propan-2-yl 2-chloro-4-fluoro-5-(1,3,4-oxadiazinane-4-carbonylamino)benzoate
CID 19972822
methyl 3-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoyl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 110192650
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8651780
cyclopentyl N-(4-chloro-2-fluorophenyl)carbamate
CID 112738809
propan-2-yl 2-chloro-5-ethyl-4-fluorobenzoate
CID 143725945
propan-2-yl 2-chloro-5-fluorobenzoate
CID 130658316
cyclopentyl N-(2,4-difluorophenyl)carbamate
CID 113218545

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-5-[(cycloheptyloxycarbonylamino)carbamoylamino]-4-fluorobenzoate?
The IUPAC name of propan-2-yl 2-chloro-5-[(cycloheptyloxycarbonylamino)carbamoylamino]-4-fluorobenzoate (CID 70510257) is propan-2-yl 2-chloro-5-[(cycloheptyloxycarbonylamino)carbamoylamino]-4-fluorobenzoate.
What is the SMILES notation for propan-2-yl 2-chloro-5-[(cycloheptyloxycarbonylamino)carbamoylamino]-4-fluorobenzoate?
The canonical SMILES for propan-2-yl 2-chloro-5-[(cycloheptyloxycarbonylamino)carbamoylamino]-4-fluorobenzoate is CC(C)OC(=O)c1cc(NC(=O)NNC(=O)OC2CCCCCC2)c(F)cc1Cl.
What is the InChIKey of propan-2-yl 2-chloro-5-[(cycloheptyloxycarbonylamino)carbamoylamino]-4-fluorobenzoate?
The InChIKey is NASAMIUVMLRCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClFN3O5/c1-11(2)28-17(25)13-9-16(15(21)10-14(13)20)22-18(26)23-24-19(27)29-12-7-5-3-4-6-8-12/h9-12H,3-8H2,1-2H3,(H,24,27)(H2,22,23,26).
What are the key properties of propan-2-yl 2-chloro-5-[(cycloheptyloxycarbonylamino)carbamoylamino]-4-fluorobenzoate?
propan-2-yl 2-chloro-5-[(cycloheptyloxycarbonylamino)carbamoylamino]-4-fluorobenzoate has a molecular weight of 429.88 g/mol, XLogP of 4.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-5-[(cycloheptyloxycarbonylamino)carbamoylamino]-4-fluorobenzoate is sourced from PubChem (CID 70510257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).