trans-3-(carbamoylamino)propyl (1S,2S)-2-(2,3-dichlorophenyl)cyclopropane-1-carboxylate

C14H16Cl2N2O3 — CID 95631575

IUPACtrans-3-(carbamoylamino)propyl (1S,2S)-2-(2,3-dichlorophenyl)cyclopropane-1-carboxylate
SMILESNC(=O)NCCCOC(=O)[C@H]1C[C@@H]1c1cccc(Cl)c1Cl
InChIInChI=1S/C14H16Cl2N2O3/c15-11-4-1-3-8(12(11)16)9-7-10(9)13(19)21-6-2-5-18-14(17)20/h1,3-4,9-10H,2,5-7H2,(H3,17,18,20)/t9-,10+/m1/s1
InChIKeyVXMXPQMXSIWVQN-ZJUUUORDSA-N
MW331.20 g/mol
LogP2.70
Rot. Bonds6

About trans-3-(carbamoylamino)propyl (1S,2S)-2-(2,3-dichlorophenyl)cyclopropane-1-carboxylate

trans-3-(carbamoylamino)propyl (1S,2S)-2-(2,3-dichlorophenyl)cyclopropane-1-carboxylate (PubChem CID 95631575) has the molecular formula C14H16Cl2N2O3 and a molecular weight of 331.20 g/mol. Its IUPAC name is trans-3-(carbamoylamino)propyl (1S,2S)-2-(2,3-dichlorophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-3-(carbamoylamino)propyl (1S,2S)-2-(2,3-dichlorophenyl)cyclopropane-1-carboxylate
PubChem CID95631575
Molecular FormulaC14H16Cl2N2O3
Molecular Weight331.20 g/mol
Exact Mass330.05
IUPAC Nametrans-3-(carbamoylamino)propyl (1S,2S)-2-(2,3-dichlorophenyl)cyclopropane-1-carboxylate
SMILESNC(=O)NCCCOC(=O)[C@H]1C[C@@H]1c1cccc(Cl)c1Cl
InChIInChI=1S/C14H16Cl2N2O3/c15-11-4-1-3-8(12(11)16)9-7-10(9)13(19)21-6-2-5-18-14(17)20/h1,3-4,9-10H,2,5-7H2,(H3,17,18,20)/t9-,10+/m1/s1
InChIKeyVXMXPQMXSIWVQN-ZJUUUORDSA-N
XLogP2.70
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-pyrazol-1-ylpropyl 2-(2,3-dichlorophenyl)cyclopropane-1-carboxylate
CID 86937828
3-[[(1S,2S)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 124704676
cis-(1S,2R)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-2-(2,3-dichlorophenyl)cyclopropane-1-carboxamide
CID 95621010
trans-(1R,2R)-N-(4-amino-4-oxobutyl)-2-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 95594248
3-acetamidopropyl 2-(2,5-difluorophenyl)cyclopropane-1-carboxylate
CID 71988084
cis-ethyl (1S,2R)-2-(2-chlorophenyl)cyclopropane-1-carboxylate
CID 86338840
2-(2,3-dichlorophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]cyclopropane-1-carboxamide
CID 111661170
2-(2,3-dichlorophenyl)-N-[(2R)-2-(ethylamino)propyl]cyclopropane-1-carboxamide
CID 120650745
N-[1-(aminomethyl)cyclopentyl]-2-(2,3-dichlorophenyl)cyclopropane-1-carboxamide
CID 119565151
3-[[(1S,2S)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid
CID 125132269
methyl 2-(2,3-dichlorophenyl)cyclohexane-1-carboxylate
CID 82250036
butyl 2-[2-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate
CID 135349562

Frequently Asked Questions

What is the IUPAC name of trans-3-(carbamoylamino)propyl (1S,2S)-2-(2,3-dichlorophenyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-3-(carbamoylamino)propyl (1S,2S)-2-(2,3-dichlorophenyl)cyclopropane-1-carboxylate (CID 95631575) is trans-3-(carbamoylamino)propyl (1S,2S)-2-(2,3-dichlorophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-3-(carbamoylamino)propyl (1S,2S)-2-(2,3-dichlorophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-3-(carbamoylamino)propyl (1S,2S)-2-(2,3-dichlorophenyl)cyclopropane-1-carboxylate is NC(=O)NCCCOC(=O)[C@H]1C[C@@H]1c1cccc(Cl)c1Cl.
What is the InChIKey of trans-3-(carbamoylamino)propyl (1S,2S)-2-(2,3-dichlorophenyl)cyclopropane-1-carboxylate?
The InChIKey is VXMXPQMXSIWVQN-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H16Cl2N2O3/c15-11-4-1-3-8(12(11)16)9-7-10(9)13(19)21-6-2-5-18-14(17)20/h1,3-4,9-10H,2,5-7H2,(H3,17,18,20)/t9-,10+/m1/s1.
What are the key properties of trans-3-(carbamoylamino)propyl (1S,2S)-2-(2,3-dichlorophenyl)cyclopropane-1-carboxylate?
trans-3-(carbamoylamino)propyl (1S,2S)-2-(2,3-dichlorophenyl)cyclopropane-1-carboxylate has a molecular weight of 331.20 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-3-(carbamoylamino)propyl (1S,2S)-2-(2,3-dichlorophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 95631575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).