(3-carbamoyloxy-2-phenylpropyl) carbamate;hydrate

C11H16N2O5 — CID 23581812

IUPAC(3-carbamoyloxy-2-phenylpropyl) carbamate;hydrate
SMILESNC(=O)OCC(COC(N)=O)c1ccccc1.O
InChIInChI=1S/C11H14N2O4.H2O/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8;/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15);1H2
InChIKeySURCBXDHJRINFW-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.14
Rot. Bonds5

About (3-carbamoyloxy-2-phenylpropyl) carbamate;hydrate

(3-carbamoyloxy-2-phenylpropyl) carbamate;hydrate (PubChem CID 23581812) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is (3-carbamoyloxy-2-phenylpropyl) carbamate;hydrate.

Molecular Properties

Compound Name(3-carbamoyloxy-2-phenylpropyl) carbamate;hydrate
PubChem CID23581812
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Name(3-carbamoyloxy-2-phenylpropyl) carbamate;hydrate
SMILESNC(=O)OCC(COC(N)=O)c1ccccc1.O
InChIInChI=1S/C11H14N2O4.H2O/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8;/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15);1H2
InChIKeySURCBXDHJRINFW-UHFFFAOYSA-N
XLogP0.14
TPSA136.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-2-phenylpropyl] carbamate
CID 175384997
bis(3-methoxy-2-phenylpropyl) carbonate
CID 141468293
carbamic acid;(3-hydroxy-2-phenylpropyl) acetate
CID 67572448
(3-amino-2-phenylpropyl) 2-aminoacetate
CID 174564415
2-phenylheptyl hydrogen carbonate
CID 67179630
[(3S)-3-amino-3-phenylpropyl] carbamate
CID 90391967
2-oxo-2-(2-phenylbutoxy)acetic acid
CID 22390935
2-(4-phenylphenyl)propyl carbamate
CID 66715133
(2-benzyl-3-methylbutyl) carbamate
CID 67758924
[(3S)-4-acetyloxy-3-phenylbutyl] acetate
CID 100998511
O-(3-hydroxy-2-phenylpropyl) carbamothioate
CID 19956651
[4-(2-methylpropanoyloxy)-3-phenylbutyl] 2-methylpropanoate
CID 123909270

Frequently Asked Questions

What is the IUPAC name of (3-carbamoyloxy-2-phenylpropyl) carbamate;hydrate?
The IUPAC name of (3-carbamoyloxy-2-phenylpropyl) carbamate;hydrate (CID 23581812) is (3-carbamoyloxy-2-phenylpropyl) carbamate;hydrate.
What is the SMILES notation for (3-carbamoyloxy-2-phenylpropyl) carbamate;hydrate?
The canonical SMILES for (3-carbamoyloxy-2-phenylpropyl) carbamate;hydrate is NC(=O)OCC(COC(N)=O)c1ccccc1.O.
What is the InChIKey of (3-carbamoyloxy-2-phenylpropyl) carbamate;hydrate?
The InChIKey is SURCBXDHJRINFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4.H2O/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8;/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15);1H2.
What are the key properties of (3-carbamoyloxy-2-phenylpropyl) carbamate;hydrate?
(3-carbamoyloxy-2-phenylpropyl) carbamate;hydrate has a molecular weight of 256.26 g/mol, XLogP of 0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoyloxy-2-phenylpropyl) carbamate;hydrate is sourced from PubChem (CID 23581812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).