tert-butyl (2R)-2-[[3-chloro-4-[(4-fluorophenyl)methyl-propylamino]phenyl]carbamoyl]piperidine-1-carboxylate

C27H35ClFN3O3 — CID 142536912

IUPACtert-butyl (2R)-2-[[3-chloro-4-[(4-fluorophenyl)methyl-propylamino]phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCCCN(Cc1ccc(F)cc1)c1ccc(NC(=O)[C@H]2CCCCN2C(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C27H35ClFN3O3/c1-5-15-31(18-19-9-11-20(29)12-10-19)23-14-13-21(17-22(23)28)30-25(33)24-8-6-7-16-32(24)26(34)35-27(2,3)4/h9-14,17,24H,5-8,15-16,18H2,1-4H3,(H,30,33)/t24-/m1/s1
InChIKeyYLRMMVMRQSLVSW-XMMPIXPASA-N
MW504.05 g/mol
LogP6.62
Rot. Bonds7

About tert-butyl (2R)-2-[[3-chloro-4-[(4-fluorophenyl)methyl-propylamino]phenyl]carbamoyl]piperidine-1-carboxylate

tert-butyl (2R)-2-[[3-chloro-4-[(4-fluorophenyl)methyl-propylamino]phenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 142536912) has the molecular formula C27H35ClFN3O3 and a molecular weight of 504.05 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[3-chloro-4-[(4-fluorophenyl)methyl-propylamino]phenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[3-chloro-4-[(4-fluorophenyl)methyl-propylamino]phenyl]carbamoyl]piperidine-1-carboxylate
PubChem CID142536912
Molecular FormulaC27H35ClFN3O3
Molecular Weight504.05 g/mol
Exact Mass503.24
IUPAC Nametert-butyl (2R)-2-[[3-chloro-4-[(4-fluorophenyl)methyl-propylamino]phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCCCN(Cc1ccc(F)cc1)c1ccc(NC(=O)[C@H]2CCCCN2C(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C27H35ClFN3O3/c1-5-15-31(18-19-9-11-20(29)12-10-19)23-14-13-21(17-22(23)28)30-25(33)24-8-6-7-16-32(24)26(34)35-27(2,3)4/h9-14,17,24H,5-8,15-16,18H2,1-4H3,(H,30,33)/t24-/m1/s1
InChIKeyYLRMMVMRQSLVSW-XMMPIXPASA-N
XLogP6.62
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.05
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-[[3-chloro-4-[(4-chlorophenyl)methyl-propylamino]phenyl]carbamoyl]piperidine-1-carboxylate
CID 142536876
tert-butyl (2R)-2-[[3-chloro-4-[propyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]carbamoyl]piperidine-1-carboxylate
CID 142536904
tert-butyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11934895
tert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 130292493
tert-butyl (2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 172641100
tert-butyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 110625462
4-[2-chloro-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]phenyl]benzoic acid
CID 67373093
tert-butyl (2S)-2-[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate
CID 97173138
tert-butyl (2R)-2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 52855119
tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
CID 52774591
tert-butyl (2R)-2-[(3-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 9138621
tert-butyl (2R)-2-[[8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]piperidine-1-carboxylate
CID 139382847

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[3-chloro-4-[(4-fluorophenyl)methyl-propylamino]phenyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[3-chloro-4-[(4-fluorophenyl)methyl-propylamino]phenyl]carbamoyl]piperidine-1-carboxylate (CID 142536912) is tert-butyl (2R)-2-[[3-chloro-4-[(4-fluorophenyl)methyl-propylamino]phenyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[3-chloro-4-[(4-fluorophenyl)methyl-propylamino]phenyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[3-chloro-4-[(4-fluorophenyl)methyl-propylamino]phenyl]carbamoyl]piperidine-1-carboxylate is CCCN(Cc1ccc(F)cc1)c1ccc(NC(=O)[C@H]2CCCCN2C(=O)OC(C)(C)C)cc1Cl.
What is the InChIKey of tert-butyl (2R)-2-[[3-chloro-4-[(4-fluorophenyl)methyl-propylamino]phenyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is YLRMMVMRQSLVSW-XMMPIXPASA-N. The full InChI is InChI=1S/C27H35ClFN3O3/c1-5-15-31(18-19-9-11-20(29)12-10-19)23-14-13-21(17-22(23)28)30-25(33)24-8-6-7-16-32(24)26(34)35-27(2,3)4/h9-14,17,24H,5-8,15-16,18H2,1-4H3,(H,30,33)/t24-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[3-chloro-4-[(4-fluorophenyl)methyl-propylamino]phenyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl (2R)-2-[[3-chloro-4-[(4-fluorophenyl)methyl-propylamino]phenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 504.05 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[3-chloro-4-[(4-fluorophenyl)methyl-propylamino]phenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 142536912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).