benzyl N-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]carbamate

C14H17NO4 — CID 11097385

IUPACbenzyl N-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]carbamate
SMILESCC1(C)C[C@H](NC(=O)OCc2ccccc2)C(=O)O1
InChIInChI=1S/C14H17NO4/c1-14(2)8-11(12(16)19-14)15-13(17)18-9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,15,17)/t11-/m0/s1
InChIKeyKWNDZSJEZBTGAF-NSHDSACASA-N
MW263.29 g/mol
LogP2.01
Rot. Bonds3

About benzyl N-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]carbamate

benzyl N-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]carbamate (PubChem CID 11097385) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is benzyl N-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]carbamate
PubChem CID11097385
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namebenzyl N-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]carbamate
SMILESCC1(C)C[C@H](NC(=O)OCc2ccccc2)C(=O)O1
InChIInChI=1S/C14H17NO4/c1-14(2)8-11(12(16)19-14)15-13(17)18-9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,15,17)/t11-/m0/s1
InChIKeyKWNDZSJEZBTGAF-NSHDSACASA-N
XLogP2.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(Benzyloxycarbonyl)aspartic acid
CID 2723942
Benzyl (S)-(-)-tetrahydro-5-oxo-3-furanylcarbamate
CID 697922
N-tert-Butoxycarbonyl-L-aspartic acid beta-benzyl ester
CID 1581888
IN2-(benzyloxycarbonyl)-N6-(tert-butoxycarbonyl)-L-lysine
CID 98765
N-carbobenzyloxyalanine
CID 736104
N-Carbobenzyloxy-D-serine-beta-lactone
CID 489183
N-Carbobenzoyl-DL-valine
CID 97743
L-Glutamic acid, N-((phenylmethoxy)carbonyl)-
CID 70866
Z-VAD-fmk
CID 5497174
Leucine, N-carboxy-, N-benzyl ester, L-
CID 74840
N-Cbz-d-alanine
CID 70832
N-alpha-t-Butyloxycarbonyl-D-glutamic acid benzyl ester
CID 7010515

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]carbamate (CID 11097385) is benzyl N-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]carbamate is CC1(C)C[C@H](NC(=O)OCc2ccccc2)C(=O)O1.
What is the InChIKey of benzyl N-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]carbamate?
The InChIKey is KWNDZSJEZBTGAF-NSHDSACASA-N. The full InChI is InChI=1S/C14H17NO4/c1-14(2)8-11(12(16)19-14)15-13(17)18-9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,15,17)/t11-/m0/s1.
What are the key properties of benzyl N-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]carbamate?
benzyl N-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]carbamate has a molecular weight of 263.29 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]carbamate is sourced from PubChem (CID 11097385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).