3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan;4,4-dimethylpentanenitrile;(3-hydroxy-1-phenylpentan-2-yl)carbamic acid

C26H42N2O4 — CID 142011980

IUPAC3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan;4,4-dimethylpentanenitrile;(3-hydroxy-1-phenylpentan-2-yl)carbamic acid
SMILESC1CC2CCOC2C1.CC(C)(C)CCC#N.CCC(O)C(Cc1ccccc1)NC(=O)O
InChIInChI=1S/C12H17NO3.C7H13N.C7H12O/c1-2-11(14)10(13-12(15)16)8-9-6-4-3-5-7-9;1-7(2,3)5-4-6-8;1-2-6-4-5-8-7(6)3-1/h3-7,10-11,13-14H,2,8H2,1H3,(H,15,16);4-5H2,1-3H3;6-7H,1-5H2
InChIKeyXFVRSGDEXUQTSZ-UHFFFAOYSA-N
MW446.63 g/mol
LogP5.55
Rot. Bonds6

About 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan;4,4-dimethylpentanenitrile;(3-hydroxy-1-phenylpentan-2-yl)carbamic acid

3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan;4,4-dimethylpentanenitrile;(3-hydroxy-1-phenylpentan-2-yl)carbamic acid (PubChem CID 142011980) has the molecular formula C26H42N2O4 and a molecular weight of 446.63 g/mol. Its IUPAC name is 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan;4,4-dimethylpentanenitrile;(3-hydroxy-1-phenylpentan-2-yl)carbamic acid.

Molecular Properties

Compound Name3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan;4,4-dimethylpentanenitrile;(3-hydroxy-1-phenylpentan-2-yl)carbamic acid
PubChem CID142011980
Molecular FormulaC26H42N2O4
Molecular Weight446.63 g/mol
Exact Mass446.31
IUPAC Name3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan;4,4-dimethylpentanenitrile;(3-hydroxy-1-phenylpentan-2-yl)carbamic acid
SMILESC1CC2CCOC2C1.CC(C)(C)CCC#N.CCC(O)C(Cc1ccccc1)NC(=O)O
InChIInChI=1S/C12H17NO3.C7H13N.C7H12O/c1-2-11(14)10(13-12(15)16)8-9-6-4-3-5-7-9;1-7(2,3)5-4-6-8;1-2-6-4-5-8-7(6)3-1/h3-7,10-11,13-14H,2,8H2,1H3,(H,15,16);4-5H2,1-3H3;6-7H,1-5H2
InChIKeyXFVRSGDEXUQTSZ-UHFFFAOYSA-N
XLogP5.55
TPSA102.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 22996389
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 90696909
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 67092049
5-(aminomethylphosphanyl)-4,4-dimethylpentanenitrile;2,3-dipropyloxolane;(3-hydroxy-1-phenylhept-6-en-2-yl)carbamic acid;toluene
CID 142012153
[(2S,3S)-4-(3,3-dimethylbutylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 70144987
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1-methyl-4-nitrobenzene
CID 91368794
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(4-cyano-2,2-dimethylbutyl)-(4-hydroxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 20706529
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)-(4-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 21356731
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-2-yl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 88955209
[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-(3-aminophenyl)sulfonyl-4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 69313921
[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 20638367
[(2S,3S)-4-ethoxy-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 69072488

Frequently Asked Questions

What is the IUPAC name of 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan;4,4-dimethylpentanenitrile;(3-hydroxy-1-phenylpentan-2-yl)carbamic acid?
The IUPAC name of 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan;4,4-dimethylpentanenitrile;(3-hydroxy-1-phenylpentan-2-yl)carbamic acid (CID 142011980) is 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan;4,4-dimethylpentanenitrile;(3-hydroxy-1-phenylpentan-2-yl)carbamic acid.
What is the SMILES notation for 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan;4,4-dimethylpentanenitrile;(3-hydroxy-1-phenylpentan-2-yl)carbamic acid?
The canonical SMILES for 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan;4,4-dimethylpentanenitrile;(3-hydroxy-1-phenylpentan-2-yl)carbamic acid is C1CC2CCOC2C1.CC(C)(C)CCC#N.CCC(O)C(Cc1ccccc1)NC(=O)O.
What is the InChIKey of 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan;4,4-dimethylpentanenitrile;(3-hydroxy-1-phenylpentan-2-yl)carbamic acid?
The InChIKey is XFVRSGDEXUQTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3.C7H13N.C7H12O/c1-2-11(14)10(13-12(15)16)8-9-6-4-3-5-7-9;1-7(2,3)5-4-6-8;1-2-6-4-5-8-7(6)3-1/h3-7,10-11,13-14H,2,8H2,1H3,(H,15,16);4-5H2,1-3H3;6-7H,1-5H2.
What are the key properties of 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan;4,4-dimethylpentanenitrile;(3-hydroxy-1-phenylpentan-2-yl)carbamic acid?
3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan;4,4-dimethylpentanenitrile;(3-hydroxy-1-phenylpentan-2-yl)carbamic acid has a molecular weight of 446.63 g/mol, XLogP of 5.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan;4,4-dimethylpentanenitrile;(3-hydroxy-1-phenylpentan-2-yl)carbamic acid is sourced from PubChem (CID 142011980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).