methyl N-[3-[[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamoylamino]phenyl]carbamate

C16H23N3O5 — CID 138018560

IUPACmethyl N-[3-[[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamoylamino]phenyl]carbamate
SMILESCOC(=O)Nc1cccc(NC(=O)N[C@@H](C)[C@H]2COC(C)(C)O2)c1
InChIInChI=1S/C16H23N3O5/c1-10(13-9-23-16(2,3)24-13)17-14(20)18-11-6-5-7-12(8-11)19-15(21)22-4/h5-8,10,13H,9H2,1-4H3,(H,19,21)(H2,17,18,20)/t10-,13+/m0/s1
InChIKeyKORCMBWMTUCUBA-GXFFZTMASA-N
MW337.38 g/mol
LogP2.53
Rot. Bonds4

About methyl N-[3-[[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamoylamino]phenyl]carbamate

methyl N-[3-[[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamoylamino]phenyl]carbamate (PubChem CID 138018560) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is methyl N-[3-[[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamoylamino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamoylamino]phenyl]carbamate
PubChem CID138018560
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Namemethyl N-[3-[[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamoylamino]phenyl]carbamate
SMILESCOC(=O)Nc1cccc(NC(=O)N[C@@H](C)[C@H]2COC(C)(C)O2)c1
InChIInChI=1S/C16H23N3O5/c1-10(13-9-23-16(2,3)24-13)17-14(20)18-11-6-5-7-12(8-11)19-15(21)22-4/h5-8,10,13H,9H2,1-4H3,(H,19,21)(H2,17,18,20)/t10-,13+/m0/s1
InChIKeyKORCMBWMTUCUBA-GXFFZTMASA-N
XLogP2.53
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl N-[3-[[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamoylamino]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[3-[[(2S)-pentan-2-yl]carbamoylamino]phenyl]carbamate
CID 94152562
1-(3-acetylphenyl)-3-[1-(oxolan-2-yl)ethyl]urea
CID 3246785
methyl N-[3-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoylamino]phenyl]carbamate
CID 51962721
3-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 61193817
methyl N-[3-(dicyclopropylmethylamino)phenyl]carbamate
CID 54864283
1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[3-[(R)-methylsulfinyl]phenyl]urea
CID 99108067
methyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetate
CID 4053441
1-(3-nitrophenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 51983154
methyl N-[3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]phenyl]carbamate
CID 64865467
methyl N-[3-(3-methoxybutan-2-ylamino)phenyl]carbamate
CID 113353843
1-(1-cyclopropylethyl)-3-(3-propan-2-ylphenyl)urea
CID 47133190
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-N-[(1S)-1-naphthalen-2-ylethyl]acetamide
CID 166342396

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamoylamino]phenyl]carbamate?
The IUPAC name of methyl N-[3-[[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamoylamino]phenyl]carbamate (CID 138018560) is methyl N-[3-[[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamoylamino]phenyl]carbamate.
What is the SMILES notation for methyl N-[3-[[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamoylamino]phenyl]carbamate?
The canonical SMILES for methyl N-[3-[[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamoylamino]phenyl]carbamate is COC(=O)Nc1cccc(NC(=O)N[C@@H](C)[C@H]2COC(C)(C)O2)c1.
What is the InChIKey of methyl N-[3-[[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamoylamino]phenyl]carbamate?
The InChIKey is KORCMBWMTUCUBA-GXFFZTMASA-N. The full InChI is InChI=1S/C16H23N3O5/c1-10(13-9-23-16(2,3)24-13)17-14(20)18-11-6-5-7-12(8-11)19-15(21)22-4/h5-8,10,13H,9H2,1-4H3,(H,19,21)(H2,17,18,20)/t10-,13+/m0/s1.
What are the key properties of methyl N-[3-[[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamoylamino]phenyl]carbamate?
methyl N-[3-[[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamoylamino]phenyl]carbamate has a molecular weight of 337.38 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamoylamino]phenyl]carbamate is sourced from PubChem (CID 138018560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).