tert-butyl N-[(3S,4R)-1-[3-amino-4-(cyclopropylamino)-5-fluorobenzoyl]-4-methoxypiperidin-3-yl]carbamate

C21H31FN4O4 — CID 166561177

IUPACtert-butyl N-[(3S,4R)-1-[3-amino-4-(cyclopropylamino)-5-fluorobenzoyl]-4-methoxypiperidin-3-yl]carbamate
SMILESCO[C@@H]1CCN(C(=O)c2cc(N)c(NC3CC3)c(F)c2)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H31FN4O4/c1-21(2,3)30-20(28)25-16-11-26(8-7-17(16)29-4)19(27)12-9-14(22)18(15(23)10-12)24-13-5-6-13/h9-10,13,16-17,24H,5-8,11,23H2,1-4H3,(H,25,28)/t16-,17+/m0/s1
InChIKeyRWILZFAIORDNDB-DLBZAZTESA-N
MW422.50 g/mol
LogP2.74
Rot. Bonds5

About tert-butyl N-[(3S,4R)-1-[3-amino-4-(cyclopropylamino)-5-fluorobenzoyl]-4-methoxypiperidin-3-yl]carbamate

tert-butyl N-[(3S,4R)-1-[3-amino-4-(cyclopropylamino)-5-fluorobenzoyl]-4-methoxypiperidin-3-yl]carbamate (PubChem CID 166561177) has the molecular formula C21H31FN4O4 and a molecular weight of 422.50 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-1-[3-amino-4-(cyclopropylamino)-5-fluorobenzoyl]-4-methoxypiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-1-[3-amino-4-(cyclopropylamino)-5-fluorobenzoyl]-4-methoxypiperidin-3-yl]carbamate
PubChem CID166561177
Molecular FormulaC21H31FN4O4
Molecular Weight422.50 g/mol
Exact Mass422.23
IUPAC Nametert-butyl N-[(3S,4R)-1-[3-amino-4-(cyclopropylamino)-5-fluorobenzoyl]-4-methoxypiperidin-3-yl]carbamate
SMILESCO[C@@H]1CCN(C(=O)c2cc(N)c(NC3CC3)c(F)c2)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H31FN4O4/c1-21(2,3)30-20(28)25-16-11-26(8-7-17(16)29-4)19(27)12-9-14(22)18(15(23)10-12)24-13-5-6-13/h9-10,13,16-17,24H,5-8,11,23H2,1-4H3,(H,25,28)/t16-,17+/m0/s1
InChIKeyRWILZFAIORDNDB-DLBZAZTESA-N
XLogP2.74
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 175542895
(3,5-difluoro-4-hydrazinylphenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102971176
tert-butyl N-[(3S)-1-(3-bromo-4,5-difluorobenzoyl)piperidin-3-yl]carbamate
CID 172646626
tert-butyl N-[(3R)-1-(3-bromo-4,5-difluorobenzoyl)piperidin-3-yl]carbamate
CID 172646625
tert-butyl N-[(3R,4R)-3-methyl-1-(4-methylbenzoyl)piperidin-4-yl]carbamate
CID 95775135
tert-butyl N-[(3S)-1-(3-amino-4-propan-2-yloxybenzoyl)piperidin-3-yl]carbamate
CID 171933176
tert-butyl N-[1-(2-fluoro-4-hydroxy-5-methylbenzoyl)pyrrolidin-3-yl]carbamate
CID 171905736
tert-butyl N-[(3S)-1-(3-bromo-4-iodobenzoyl)pyrrolidin-3-yl]carbamate
CID 170590095
tert-butyl N-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]carbamate
CID 55736285
tert-butyl N-[(3S,4R)-1-[2-[1-[5-(3-carbamoyl-4-fluoro-2-pyridinyl)pentyl]-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamate
CID 167290273
tert-butyl N-[(3S)-1-(6-chloropyridine-3-carbonyl)pyrrolidin-3-yl]carbamate
CID 166934663
ethyl 3-amino-5-fluoro-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
CID 151847702

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-1-[3-amino-4-(cyclopropylamino)-5-fluorobenzoyl]-4-methoxypiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-1-[3-amino-4-(cyclopropylamino)-5-fluorobenzoyl]-4-methoxypiperidin-3-yl]carbamate (CID 166561177) is tert-butyl N-[(3S,4R)-1-[3-amino-4-(cyclopropylamino)-5-fluorobenzoyl]-4-methoxypiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-1-[3-amino-4-(cyclopropylamino)-5-fluorobenzoyl]-4-methoxypiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-1-[3-amino-4-(cyclopropylamino)-5-fluorobenzoyl]-4-methoxypiperidin-3-yl]carbamate is CO[C@@H]1CCN(C(=O)c2cc(N)c(NC3CC3)c(F)c2)C[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4R)-1-[3-amino-4-(cyclopropylamino)-5-fluorobenzoyl]-4-methoxypiperidin-3-yl]carbamate?
The InChIKey is RWILZFAIORDNDB-DLBZAZTESA-N. The full InChI is InChI=1S/C21H31FN4O4/c1-21(2,3)30-20(28)25-16-11-26(8-7-17(16)29-4)19(27)12-9-14(22)18(15(23)10-12)24-13-5-6-13/h9-10,13,16-17,24H,5-8,11,23H2,1-4H3,(H,25,28)/t16-,17+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4R)-1-[3-amino-4-(cyclopropylamino)-5-fluorobenzoyl]-4-methoxypiperidin-3-yl]carbamate?
tert-butyl N-[(3S,4R)-1-[3-amino-4-(cyclopropylamino)-5-fluorobenzoyl]-4-methoxypiperidin-3-yl]carbamate has a molecular weight of 422.50 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R)-1-[3-amino-4-(cyclopropylamino)-5-fluorobenzoyl]-4-methoxypiperidin-3-yl]carbamate is sourced from PubChem (CID 166561177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).