tert-butyl (1S,5R)-6-[[6-(1-methylcyclopentyl)-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C32H43N3O5 — CID 175958852

IUPACtert-butyl (1S,5R)-6-[[6-(1-methylcyclopentyl)-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(Oc3cc(C(C)(C)NC(=O)OCc4ccccc4)cc(C4(C)CCCC4)n3)[C@@H]2C1
InChIInChI=1S/C32H43N3O5/c1-30(2,3)40-29(37)35-18-23-24(19-35)27(23)39-26-17-22(16-25(33-26)32(6)14-10-11-15-32)31(4,5)34-28(36)38-20-21-12-8-7-9-13-21/h7-9,12-13,16-17,23-24,27H,10-11,14-15,18-20H2,1-6H3,(H,34,36)/t23-,24+,27?
InChIKeyBWHWGUDKRCUADP-VKSRLUHHSA-N
MW549.71 g/mol
LogP6.32
Rot. Bonds7

About tert-butyl (1S,5R)-6-[[6-(1-methylcyclopentyl)-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1S,5R)-6-[[6-(1-methylcyclopentyl)-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 175958852) has the molecular formula C32H43N3O5 and a molecular weight of 549.71 g/mol. Its IUPAC name is tert-butyl (1S,5R)-6-[[6-(1-methylcyclopentyl)-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-6-[[6-(1-methylcyclopentyl)-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID175958852
Molecular FormulaC32H43N3O5
Molecular Weight549.71 g/mol
Exact Mass549.32
IUPAC Nametert-butyl (1S,5R)-6-[[6-(1-methylcyclopentyl)-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(Oc3cc(C(C)(C)NC(=O)OCc4ccccc4)cc(C4(C)CCCC4)n3)[C@@H]2C1
InChIInChI=1S/C32H43N3O5/c1-30(2,3)40-29(37)35-18-23-24(19-35)27(23)39-26-17-22(16-25(33-26)32(6)14-10-11-15-32)31(4,5)34-28(36)38-20-21-12-8-7-9-13-21/h7-9,12-13,16-17,23-24,27H,10-11,14-15,18-20H2,1-6H3,(H,34,36)/t23-,24+,27?
InChIKeyBWHWGUDKRCUADP-VKSRLUHHSA-N
XLogP6.32
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1S,5R)-6-[[6-(1-methylcyclopentyl)-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

(1S,5R)-6-[[6-chloro-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 170323241
benzyl N-[2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate
CID 170387652
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
tert-butyl (3S,4R)-3-hydroxy-4-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate
CID 129314133
3-O-benzyl 9-O-tert-butyl 5-(aminomethyl)-3,9-diazaspiro[5.5]undecane-3,9-dicarboxylate
CID 71305297
(3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 67320932
tert-butyl 3-[2-(phenylmethoxycarbonylaminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate
CID 163403647
tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 168786450
tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 83853939
benzyl N-[2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate
CID 175957776
tert-butyl 3-(hydroxycarbamoyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 118370052
tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethoxy]azetidine-1-carboxylate
CID 163373851

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-6-[[6-(1-methylcyclopentyl)-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-6-[[6-(1-methylcyclopentyl)-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 175958852) is tert-butyl (1S,5R)-6-[[6-(1-methylcyclopentyl)-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-6-[[6-(1-methylcyclopentyl)-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-6-[[6-(1-methylcyclopentyl)-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C(Oc3cc(C(C)(C)NC(=O)OCc4ccccc4)cc(C4(C)CCCC4)n3)[C@@H]2C1.
What is the InChIKey of tert-butyl (1S,5R)-6-[[6-(1-methylcyclopentyl)-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is BWHWGUDKRCUADP-VKSRLUHHSA-N. The full InChI is InChI=1S/C32H43N3O5/c1-30(2,3)40-29(37)35-18-23-24(19-35)27(23)39-26-17-22(16-25(33-26)32(6)14-10-11-15-32)31(4,5)34-28(36)38-20-21-12-8-7-9-13-21/h7-9,12-13,16-17,23-24,27H,10-11,14-15,18-20H2,1-6H3,(H,34,36)/t23-,24+,27?.
What are the key properties of tert-butyl (1S,5R)-6-[[6-(1-methylcyclopentyl)-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1S,5R)-6-[[6-(1-methylcyclopentyl)-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 549.71 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-6-[[6-(1-methylcyclopentyl)-4-[2-(phenylmethoxycarbonylamino)propan-2-yl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 175958852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).