benzyl (4S)-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate

C19H24N2O7 — CID 131699861

IUPACbenzyl (4S)-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)NCCC[C@H]1C(=O)OC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C19H24N2O7/c1-19(2,3)28-16(23)20-11-7-10-14-15(22)27-18(25)21(14)17(24)26-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,20,23)/t14-/m0/s1
InChIKeyVSJKEGPLYBTXTQ-AWEZNQCLSA-N
MW392.41 g/mol
LogP2.98
Rot. Bonds6

About benzyl (4S)-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate

benzyl (4S)-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate (PubChem CID 131699861) has the molecular formula C19H24N2O7 and a molecular weight of 392.41 g/mol. Its IUPAC name is benzyl (4S)-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate
PubChem CID131699861
Molecular FormulaC19H24N2O7
Molecular Weight392.41 g/mol
Exact Mass392.16
IUPAC Namebenzyl (4S)-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)NCCC[C@H]1C(=O)OC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C19H24N2O7/c1-19(2,3)28-16(23)20-11-7-10-14-15(22)27-18(25)21(14)17(24)26-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,20,23)/t14-/m0/s1
InChIKeyVSJKEGPLYBTXTQ-AWEZNQCLSA-N
XLogP2.98
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl 4-[(4-bromophenyl)methyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate
CID 102378636
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70245619
tert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate
CID 9227591
tert-butyl 4-oxo-2-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate
CID 67506180
tert-butyl (4R)-2,2-dimethyl-4-[3-(phenylmethoxycarbonylamino)propyl]pyrrolidine-1-carboxylate
CID 156623703
tert-butyl N-[7-oxo-7-(phenylmethoxyamino)heptyl]carbamate
CID 59535553
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate
CID 169156870
benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
CID 171775368
tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methanesulfonic acid
CID 174885658
benzyl N-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-oxopiperazin-1-yl]-2-oxoethyl]carbamate
CID 173251100

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4S)-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate (CID 131699861) is benzyl (4S)-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4S)-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4S)-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)NCCC[C@H]1C(=O)OC(=O)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4S)-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is VSJKEGPLYBTXTQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24N2O7/c1-19(2,3)28-16(23)20-11-7-10-14-15(22)27-18(25)21(14)17(24)26-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,20,23)/t14-/m0/s1.
What are the key properties of benzyl (4S)-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate?
benzyl (4S)-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 392.41 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 131699861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).