(2R,3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-1-oxa-4-azaspiro[4.5]decane-2-carboxylic acid

C20H27NO5 — CID 71534303

IUPAC(2R,3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-1-oxa-4-azaspiro[4.5]decane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](c2ccccc2)[C@H](C(=O)O)OC12CCCCC2
InChIInChI=1S/C20H27NO5/c1-19(2,3)26-18(24)21-15(14-10-6-4-7-11-14)16(17(22)23)25-20(21)12-8-5-9-13-20/h4,6-7,10-11,15-16H,5,8-9,12-13H2,1-3H3,(H,22,23)/t15-,16+/m0/s1
InChIKeyHZVBSAYPRGZEJP-JKSUJKDBSA-N
MW361.44 g/mol
LogP4.11
Rot. Bonds2

About (2R,3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-1-oxa-4-azaspiro[4.5]decane-2-carboxylic acid

(2R,3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-1-oxa-4-azaspiro[4.5]decane-2-carboxylic acid (PubChem CID 71534303) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is (2R,3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-1-oxa-4-azaspiro[4.5]decane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-1-oxa-4-azaspiro[4.5]decane-2-carboxylic acid
PubChem CID71534303
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name(2R,3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-1-oxa-4-azaspiro[4.5]decane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](c2ccccc2)[C@H](C(=O)O)OC12CCCCC2
InChIInChI=1S/C20H27NO5/c1-19(2,3)26-18(24)21-15(14-10-6-4-7-11-14)16(17(22)23)25-20(21)12-8-5-9-13-20/h4,6-7,10-11,15-16H,5,8-9,12-13H2,1-3H3,(H,22,23)/t15-,16+/m0/s1
InChIKeyHZVBSAYPRGZEJP-JKSUJKDBSA-N
XLogP4.11
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-diphenyl-1,3-oxazolidine-5-carboxylic acid
CID 57172528
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
2-tert-butyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid
CID 77310176
(2R,4S,5R)-2-tert-butyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid
CID 67541584
tert-butyl 4-formyl-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 85079451
tert-butyl 4-ethenyl-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 77450449
tert-butyl 9-phenyl-1,7-diazaspiro[4.4]nonane-7-carboxylate
CID 135741413
tert-butyl (4S)-2-oxo-4-phenylimidazolidine-1-carboxylate
CID 155394671
tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 76781392
tert-butyl (2S,3R)-3-hydroxy-2-phenylpiperidine-1-carboxylate;tert-butyl (2R,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 167995330
tert-butyl (3R)-3-formyl-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
CID 11108395
tert-butyl (5R,13S)-13-phenyl-1-oxa-12-azaspiro[4.8]tridec-3-ene-12-carboxylate
CID 70290744

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-1-oxa-4-azaspiro[4.5]decane-2-carboxylic acid?
The IUPAC name of (2R,3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-1-oxa-4-azaspiro[4.5]decane-2-carboxylic acid (CID 71534303) is (2R,3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-1-oxa-4-azaspiro[4.5]decane-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-1-oxa-4-azaspiro[4.5]decane-2-carboxylic acid?
The canonical SMILES for (2R,3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-1-oxa-4-azaspiro[4.5]decane-2-carboxylic acid is CC(C)(C)OC(=O)N1[C@@H](c2ccccc2)[C@H](C(=O)O)OC12CCCCC2.
What is the InChIKey of (2R,3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-1-oxa-4-azaspiro[4.5]decane-2-carboxylic acid?
The InChIKey is HZVBSAYPRGZEJP-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H27NO5/c1-19(2,3)26-18(24)21-15(14-10-6-4-7-11-14)16(17(22)23)25-20(21)12-8-5-9-13-20/h4,6-7,10-11,15-16H,5,8-9,12-13H2,1-3H3,(H,22,23)/t15-,16+/m0/s1.
What are the key properties of (2R,3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-1-oxa-4-azaspiro[4.5]decane-2-carboxylic acid?
(2R,3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-1-oxa-4-azaspiro[4.5]decane-2-carboxylic acid has a molecular weight of 361.44 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-1-oxa-4-azaspiro[4.5]decane-2-carboxylic acid is sourced from PubChem (CID 71534303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).