[(1S)-1-[4-(1-aminocyclopropyl)-2-chlorophenyl]ethyl] benzoate

C18H18ClNO2 — CID 86619954

IUPAC[(1S)-1-[4-(1-aminocyclopropyl)-2-chlorophenyl]ethyl] benzoate
SMILESC[C@H](OC(=O)c1ccccc1)c1ccc(C2(N)CC2)cc1Cl
InChIInChI=1S/C18H18ClNO2/c1-12(22-17(21)13-5-3-2-4-6-13)15-8-7-14(11-16(15)19)18(20)9-10-18/h2-8,11-12H,9-10,20H2,1H3/t12-/m0/s1
InChIKeyNCWRZODEIPTMPP-LBPRGKRZSA-N
MW315.80 g/mol
LogP4.21
Rot. Bonds4

About [(1S)-1-[4-(1-aminocyclopropyl)-2-chlorophenyl]ethyl] benzoate

[(1S)-1-[4-(1-aminocyclopropyl)-2-chlorophenyl]ethyl] benzoate (PubChem CID 86619954) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is [(1S)-1-[4-(1-aminocyclopropyl)-2-chlorophenyl]ethyl] benzoate.

Molecular Properties

Compound Name[(1S)-1-[4-(1-aminocyclopropyl)-2-chlorophenyl]ethyl] benzoate
PubChem CID86619954
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Name[(1S)-1-[4-(1-aminocyclopropyl)-2-chlorophenyl]ethyl] benzoate
SMILESC[C@H](OC(=O)c1ccccc1)c1ccc(C2(N)CC2)cc1Cl
InChIInChI=1S/C18H18ClNO2/c1-12(22-17(21)13-5-3-2-4-6-13)15-8-7-14(11-16(15)19)18(20)9-10-18/h2-8,11-12H,9-10,20H2,1H3/t12-/m0/s1
InChIKeyNCWRZODEIPTMPP-LBPRGKRZSA-N
XLogP4.21
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-(1-aminocyclopropyl)-2-chlorophenyl]ethyl] benzoate?
The IUPAC name of [(1S)-1-[4-(1-aminocyclopropyl)-2-chlorophenyl]ethyl] benzoate (CID 86619954) is [(1S)-1-[4-(1-aminocyclopropyl)-2-chlorophenyl]ethyl] benzoate.
What is the SMILES notation for [(1S)-1-[4-(1-aminocyclopropyl)-2-chlorophenyl]ethyl] benzoate?
The canonical SMILES for [(1S)-1-[4-(1-aminocyclopropyl)-2-chlorophenyl]ethyl] benzoate is C[C@H](OC(=O)c1ccccc1)c1ccc(C2(N)CC2)cc1Cl.
What is the InChIKey of [(1S)-1-[4-(1-aminocyclopropyl)-2-chlorophenyl]ethyl] benzoate?
The InChIKey is NCWRZODEIPTMPP-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18ClNO2/c1-12(22-17(21)13-5-3-2-4-6-13)15-8-7-14(11-16(15)19)18(20)9-10-18/h2-8,11-12H,9-10,20H2,1H3/t12-/m0/s1.
What are the key properties of [(1S)-1-[4-(1-aminocyclopropyl)-2-chlorophenyl]ethyl] benzoate?
[(1S)-1-[4-(1-aminocyclopropyl)-2-chlorophenyl]ethyl] benzoate has a molecular weight of 315.80 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-(1-aminocyclopropyl)-2-chlorophenyl]ethyl] benzoate is sourced from PubChem (CID 86619954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).