tert-butyl N-(cyanomethyl)-N-[(2S)-2-hydroxypropyl]carbamate

C10H18N2O3 — CID 97184665

IUPACtert-butyl N-(cyanomethyl)-N-[(2S)-2-hydroxypropyl]carbamate
SMILESC[C@H](O)CN(CC#N)C(=O)OC(C)(C)C
InChIInChI=1S/C10H18N2O3/c1-8(13)7-12(6-5-11)9(14)15-10(2,3)4/h8,13H,6-7H2,1-4H3/t8-/m0/s1
InChIKeyPEWOHDZJAIBOPH-QMMMGPOBSA-N
MW214.26 g/mol
LogP1.13
Rot. Bonds3

About tert-butyl N-(cyanomethyl)-N-[(2S)-2-hydroxypropyl]carbamate

tert-butyl N-(cyanomethyl)-N-[(2S)-2-hydroxypropyl]carbamate (PubChem CID 97184665) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is tert-butyl N-(cyanomethyl)-N-[(2S)-2-hydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(cyanomethyl)-N-[(2S)-2-hydroxypropyl]carbamate
PubChem CID97184665
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Nametert-butyl N-(cyanomethyl)-N-[(2S)-2-hydroxypropyl]carbamate
SMILESC[C@H](O)CN(CC#N)C(=O)OC(C)(C)C
InChIInChI=1S/C10H18N2O3/c1-8(13)7-12(6-5-11)9(14)15-10(2,3)4/h8,13H,6-7H2,1-4H3/t8-/m0/s1
InChIKeyPEWOHDZJAIBOPH-QMMMGPOBSA-N
XLogP1.13
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(cyanomethyl)-N-[2-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 23299905
tert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate
CID 130483940
tert-butyl N-(2-aminoethyl)-N-[(2S)-2-hydroxypropyl]carbamate
CID 97184684
tert-butyl N-[2-(ethylamino)ethyl]-N-(2-hydroxypropyl)carbamate
CID 107257153
tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-methylcarbamate
CID 52908331
tert-butyl N-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-N-methylcarbamate
CID 52832509
ethyl 3-[2-hydroxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 91296592
tert-butyl N-[2-(1,1-difluoropropan-2-ylamino)ethyl]-N-(2-hydroxypropyl)carbamate
CID 107257185
tert-butyl N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)carbamate
CID 65142781
tert-butyl N-[2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-methylcarbamate
CID 22485464
tert-butyl N-(2,2-dihydroxyethyl)-N-(2,2-dimethylpropyl)carbamate
CID 143525018
tert-butyl N,N-bis(2-hydroxypentyl)carbamate
CID 165352440

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(cyanomethyl)-N-[(2S)-2-hydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-(cyanomethyl)-N-[(2S)-2-hydroxypropyl]carbamate (CID 97184665) is tert-butyl N-(cyanomethyl)-N-[(2S)-2-hydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-(cyanomethyl)-N-[(2S)-2-hydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-(cyanomethyl)-N-[(2S)-2-hydroxypropyl]carbamate is C[C@H](O)CN(CC#N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(cyanomethyl)-N-[(2S)-2-hydroxypropyl]carbamate?
The InChIKey is PEWOHDZJAIBOPH-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-8(13)7-12(6-5-11)9(14)15-10(2,3)4/h8,13H,6-7H2,1-4H3/t8-/m0/s1.
What are the key properties of tert-butyl N-(cyanomethyl)-N-[(2S)-2-hydroxypropyl]carbamate?
tert-butyl N-(cyanomethyl)-N-[(2S)-2-hydroxypropyl]carbamate has a molecular weight of 214.26 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(cyanomethyl)-N-[(2S)-2-hydroxypropyl]carbamate is sourced from PubChem (CID 97184665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).