tert-butyl (3S)-3-[(S)-acetyloxy-(3-chloro-4-phenylmethoxyphenyl)methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate

C29H36ClNO6 — CID 10984265

IUPACtert-butyl (3S)-3-[(S)-acetyloxy-(3-chloro-4-phenylmethoxyphenyl)methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
SMILESCC(=O)O[C@@H](c1ccc(OCc2ccccc2)c(Cl)c1)[C@@H]1COC2(CCCCC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H36ClNO6/c1-20(32)36-26(22-13-14-25(23(30)17-22)34-18-21-11-7-5-8-12-21)24-19-35-29(15-9-6-10-16-29)31(24)27(33)37-28(2,3)4/h5,7-8,11-14,17,24,26H,6,9-10,15-16,18-19H2,1-4H3/t24-,26-/m0/s1
InChIKeyNCTABKYWTZIQCC-AHWVRZQESA-N
MW530.06 g/mol
LogP6.82
Rot. Bonds6

About tert-butyl (3S)-3-[(S)-acetyloxy-(3-chloro-4-phenylmethoxyphenyl)methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate

tert-butyl (3S)-3-[(S)-acetyloxy-(3-chloro-4-phenylmethoxyphenyl)methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate (PubChem CID 10984265) has the molecular formula C29H36ClNO6 and a molecular weight of 530.06 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(S)-acetyloxy-(3-chloro-4-phenylmethoxyphenyl)methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(S)-acetyloxy-(3-chloro-4-phenylmethoxyphenyl)methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
PubChem CID10984265
Molecular FormulaC29H36ClNO6
Molecular Weight530.06 g/mol
Exact Mass529.22
IUPAC Nametert-butyl (3S)-3-[(S)-acetyloxy-(3-chloro-4-phenylmethoxyphenyl)methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
SMILESCC(=O)O[C@@H](c1ccc(OCc2ccccc2)c(Cl)c1)[C@@H]1COC2(CCCCC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H36ClNO6/c1-20(32)36-26(22-13-14-25(23(30)17-22)34-18-21-11-7-5-8-12-21)24-19-35-29(15-9-6-10-16-29)31(24)27(33)37-28(2,3)4/h5,7-8,11-14,17,24,26H,6,9-10,15-16,18-19H2,1-4H3/t24-,26-/m0/s1
InChIKeyNCTABKYWTZIQCC-AHWVRZQESA-N
XLogP6.82
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.06
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-[2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-2-yl]carbamate
CID 90714697
4-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylic acid
CID 174506002
tert-butyl (4S)-4-[(R)-acetyloxy-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 102246928
tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
CID 68852906
[1-(3-chloro-4-phenylmethoxyphenoxy)cyclohexyl] acetate
CID 90735176
1-[1-(3-chloro-4-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol
CID 11442112
[1-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamic acid
CID 68867022
tert-butyl (4R)-2,2-dimethyl-4-[(1S)-2-oxo-1-phenylmethoxyethyl]-1,3-oxazolidine-3-carboxylate
CID 10450484
1-[(3-chloro-4-phenylmethoxyphenyl)methyl]cyclohexan-1-ol
CID 143036793
tert-butyl (4R)-2,2-dimethyl-4-(4-phenylmethoxybenzoyl)-1,3-oxazolidine-3-carboxylate
CID 11101682
tert-butyl 4-[1-(3-bromo-4-phenylmethoxyphenyl)-1-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
CID 68852901
tert-butyl (3R)-3-formyl-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
CID 11108395

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(S)-acetyloxy-(3-chloro-4-phenylmethoxyphenyl)methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(S)-acetyloxy-(3-chloro-4-phenylmethoxyphenyl)methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate (CID 10984265) is tert-butyl (3S)-3-[(S)-acetyloxy-(3-chloro-4-phenylmethoxyphenyl)methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(S)-acetyloxy-(3-chloro-4-phenylmethoxyphenyl)methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(S)-acetyloxy-(3-chloro-4-phenylmethoxyphenyl)methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate is CC(=O)O[C@@H](c1ccc(OCc2ccccc2)c(Cl)c1)[C@@H]1COC2(CCCCC2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-[(S)-acetyloxy-(3-chloro-4-phenylmethoxyphenyl)methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate?
The InChIKey is NCTABKYWTZIQCC-AHWVRZQESA-N. The full InChI is InChI=1S/C29H36ClNO6/c1-20(32)36-26(22-13-14-25(23(30)17-22)34-18-21-11-7-5-8-12-21)24-19-35-29(15-9-6-10-16-29)31(24)27(33)37-28(2,3)4/h5,7-8,11-14,17,24,26H,6,9-10,15-16,18-19H2,1-4H3/t24-,26-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(S)-acetyloxy-(3-chloro-4-phenylmethoxyphenyl)methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate?
tert-butyl (3S)-3-[(S)-acetyloxy-(3-chloro-4-phenylmethoxyphenyl)methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate has a molecular weight of 530.06 g/mol, XLogP of 6.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(S)-acetyloxy-(3-chloro-4-phenylmethoxyphenyl)methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 10984265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).