tert-butyl N-[(1R,2R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]cyclopentyl]carbamate

C18H24ClFN2O3 — CID 139576411

IUPACtert-butyl N-[(1R,2R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC[C@H]1C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C18H24ClFN2O3/c1-18(2,3)25-17(24)22-14-9-5-7-12(14)16(23)21-10-11-6-4-8-13(19)15(11)20/h4,6,8,12,14H,5,7,9-10H2,1-3H3,(H,21,23)(H,22,24)/t12-,14-/m1/s1
InChIKeyYHEKIKIAGLPVDV-TZMCWYRMSA-N
MW370.85 g/mol
LogP3.79
Rot. Bonds4

About tert-butyl N-[(1R,2R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]cyclopentyl]carbamate

tert-butyl N-[(1R,2R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]cyclopentyl]carbamate (PubChem CID 139576411) has the molecular formula C18H24ClFN2O3 and a molecular weight of 370.85 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]cyclopentyl]carbamate
PubChem CID139576411
Molecular FormulaC18H24ClFN2O3
Molecular Weight370.85 g/mol
Exact Mass370.15
IUPAC Nametert-butyl N-[(1R,2R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC[C@H]1C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C18H24ClFN2O3/c1-18(2,3)25-17(24)22-14-9-5-7-12(14)16(23)21-10-11-6-4-8-13(19)15(11)20/h4,6,8,12,14H,5,7,9-10H2,1-3H3,(H,21,23)(H,22,24)/t12-,14-/m1/s1
InChIKeyYHEKIKIAGLPVDV-TZMCWYRMSA-N
XLogP3.79
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.85
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1R,2R)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]cyclopentane-1-carboxamide
CID 139576412
tert-butyl N-[2-[(2-fluorophenyl)methylamino]cyclopentyl]carbamate
CID 104844649
tert-butyl N-[1-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 103761977
tert-butyl N-[4-[(3-chloro-2-fluorophenyl)methylamino]butan-2-yl]carbamate
CID 103761939
tert-butyl N-[2-(2-chloroacetyl)cyclopentyl]carbamate
CID 104701394
tert-butyl 6-[(3-chloro-2-fluorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238690
tert-butyl N-[2-[(4-fluorophenyl)methylamino]cyclopentyl]carbamate
CID 103917287
N-[(3-chloro-2-fluorophenyl)methyl]-2-(cyclobutylmethylamino)acetamide
CID 130299685
tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate
CID 137347631
tert-butyl (3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 130322658
tert-butyl N-[4-(3-chloro-2-fluoroanilino)cyclohexyl]carbamate
CID 103715400
(2S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide
CID 131911519

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]cyclopentyl]carbamate (CID 139576411) is tert-butyl N-[(1R,2R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]cyclopentyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]1C(=O)NCc1cccc(Cl)c1F.
What is the InChIKey of tert-butyl N-[(1R,2R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]cyclopentyl]carbamate?
The InChIKey is YHEKIKIAGLPVDV-TZMCWYRMSA-N. The full InChI is InChI=1S/C18H24ClFN2O3/c1-18(2,3)25-17(24)22-14-9-5-7-12(14)16(23)21-10-11-6-4-8-13(19)15(11)20/h4,6,8,12,14H,5,7,9-10H2,1-3H3,(H,21,23)(H,22,24)/t12-,14-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]cyclopentyl]carbamate?
tert-butyl N-[(1R,2R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]cyclopentyl]carbamate has a molecular weight of 370.85 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]cyclopentyl]carbamate is sourced from PubChem (CID 139576411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).