tert-butyl N-[(3R,4S)-4-cyanooxan-3-yl]carbamate

C11H18N2O3 — CID 171441505

IUPACtert-butyl N-[(3R,4S)-4-cyanooxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1COCC[C@@H]1C#N
InChIInChI=1S/C11H18N2O3/c1-11(2,3)16-10(14)13-9-7-15-5-4-8(9)6-12/h8-9H,4-5,7H2,1-3H3,(H,13,14)/t8-,9+/m1/s1
InChIKeyNIOKVVDQJZWSLP-BDAKNGLRSA-N
MW226.28 g/mol
LogP1.44
Rot. Bonds1

About tert-butyl N-[(3R,4S)-4-cyanooxan-3-yl]carbamate

tert-butyl N-[(3R,4S)-4-cyanooxan-3-yl]carbamate (PubChem CID 171441505) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-4-cyanooxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-4-cyanooxan-3-yl]carbamate
PubChem CID171441505
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nametert-butyl N-[(3R,4S)-4-cyanooxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1COCC[C@@H]1C#N
InChIInChI=1S/C11H18N2O3/c1-11(2,3)16-10(14)13-9-7-15-5-4-8(9)6-12/h8-9H,4-5,7H2,1-3H3,(H,13,14)/t8-,9+/m1/s1
InChIKeyNIOKVVDQJZWSLP-BDAKNGLRSA-N
XLogP1.44
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3S,4R)-4-formyloxan-3-yl]carbamate
CID 59094980
tert-butyl N-[(3R,4S)-4-(cyclopentylamino)oxan-3-yl]carbamate
CID 67358949
tert-butyl N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]carbamate
CID 67358967
tert-butyl N-(oxan-3-yl)carbamate
CID 63789746
tert-butyl N-[(4S)-4-aminooxolan-3-yl]carbamate
CID 146408189
tert-butyl N-[(3S)-4-(4-oxopiperidin-1-yl)oxan-3-yl]carbamate
CID 90290949
tert-butyl N-[(1S)-2-hydroxycyclopentyl]carbamate
CID 58845331
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate
CID 10013520
tert-butyl N-[(1R,2R,3S,4S)-2,3,4-trihydroxycyclopentyl]carbamate
CID 110144322
tert-butyl N-[(1S,2R)-2-hydroxycyclopentyl]carbamate
CID 51416200
tert-butyl N-[(1S,3S)-3-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,3R)-3-hydroxycyclopentyl]carbamate
CID 86222893
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-4-cyanooxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-4-cyanooxan-3-yl]carbamate (CID 171441505) is tert-butyl N-[(3R,4S)-4-cyanooxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-4-cyanooxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-4-cyanooxan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1COCC[C@@H]1C#N.
What is the InChIKey of tert-butyl N-[(3R,4S)-4-cyanooxan-3-yl]carbamate?
The InChIKey is NIOKVVDQJZWSLP-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-11(2,3)16-10(14)13-9-7-15-5-4-8(9)6-12/h8-9H,4-5,7H2,1-3H3,(H,13,14)/t8-,9+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4S)-4-cyanooxan-3-yl]carbamate?
tert-butyl N-[(3R,4S)-4-cyanooxan-3-yl]carbamate has a molecular weight of 226.28 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-4-cyanooxan-3-yl]carbamate is sourced from PubChem (CID 171441505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).