tert-butyl N-[(3-hydroxy-6-bicyclo[3.1.0]hexanyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C17H29NO5 — CID 154696883

IUPACtert-butyl N-[(3-hydroxy-6-bicyclo[3.1.0]hexanyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC1C2CC(O)CC21)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO5/c1-16(2,3)22-14(20)18(15(21)23-17(4,5)6)9-13-11-7-10(19)8-12(11)13/h10-13,19H,7-9H2,1-6H3
InChIKeyHOKVLHMTIARALZ-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.18
Rot. Bonds2

About tert-butyl N-[(3-hydroxy-6-bicyclo[3.1.0]hexanyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(3-hydroxy-6-bicyclo[3.1.0]hexanyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 154696883) has the molecular formula C17H29NO5 and a molecular weight of 327.42 g/mol. Its IUPAC name is tert-butyl N-[(3-hydroxy-6-bicyclo[3.1.0]hexanyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-hydroxy-6-bicyclo[3.1.0]hexanyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID154696883
Molecular FormulaC17H29NO5
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Nametert-butyl N-[(3-hydroxy-6-bicyclo[3.1.0]hexanyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC1C2CC(O)CC21)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO5/c1-16(2,3)22-14(20)18(15(21)23-17(4,5)6)9-13-11-7-10(19)8-12(11)13/h10-13,19H,7-9H2,1-6H3
InChIKeyHOKVLHMTIARALZ-UHFFFAOYSA-N
XLogP3.18
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(3-hydroxy-6-bicyclo[3.1.0]hexanyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[(1R,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 151847511
2-[(2-methylcyclopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 91184991
tert-butyl N-ethoxycarbonyl-N-[(3-oxocyclopentyl)methyl]carbamate
CID 142858142
tert-butyl N-[[(2R,4S,5R)-5-formyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 72792657
tert-butyl N-[(3R)-4-hydroxy-3-methylbutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 88904676
methyl 2-[4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexyl]-2-fluoroacetate
CID 142441422
tert-butyl N-[(2-methylcyclopropyl)methyl]-N-(2-oxoethyl)carbamate
CID 139293232
tert-butyl N-methoxycarbonyl-N-(2-methylbutyl)carbamate
CID 87525206
(2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoic acid
CID 22806266
tert-butyl N-(1,1-dideuterio-4-iodobutyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11749969
tert-butyl N-dodecyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 89457667
tert-butyl N-[(2R)-1-hydroxypropan-2-yl]-N-methylcarbamate
CID 131045912

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-hydroxy-6-bicyclo[3.1.0]hexanyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(3-hydroxy-6-bicyclo[3.1.0]hexanyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 154696883) is tert-butyl N-[(3-hydroxy-6-bicyclo[3.1.0]hexanyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-hydroxy-6-bicyclo[3.1.0]hexanyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-hydroxy-6-bicyclo[3.1.0]hexanyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(CC1C2CC(O)CC21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3-hydroxy-6-bicyclo[3.1.0]hexanyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is HOKVLHMTIARALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO5/c1-16(2,3)22-14(20)18(15(21)23-17(4,5)6)9-13-11-7-10(19)8-12(11)13/h10-13,19H,7-9H2,1-6H3.
What are the key properties of tert-butyl N-[(3-hydroxy-6-bicyclo[3.1.0]hexanyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(3-hydroxy-6-bicyclo[3.1.0]hexanyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 327.42 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-hydroxy-6-bicyclo[3.1.0]hexanyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 154696883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).