methyl (2S,4R)-1-methyl-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]pyrrolidine-2-carboxylate

C16H23N3O5S — CID 50958146

IUPACmethyl (2S,4R)-1-methyl-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2ccc3c(c2)OCCN3C)CN1C
InChIInChI=1S/C16H23N3O5S/c1-18-6-7-24-15-9-12(4-5-13(15)18)25(21,22)17-11-8-14(16(20)23-3)19(2)10-11/h4-5,9,11,14,17H,6-8,10H2,1-3H3/t11-,14+/m1/s1
InChIKeyWKTGWIDMVYZOAN-RISCZKNCSA-N
MW369.44 g/mol
LogP0.04
Rot. Bonds4

About methyl (2S,4R)-1-methyl-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]pyrrolidine-2-carboxylate

methyl (2S,4R)-1-methyl-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]pyrrolidine-2-carboxylate (PubChem CID 50958146) has the molecular formula C16H23N3O5S and a molecular weight of 369.44 g/mol. Its IUPAC name is methyl (2S,4R)-1-methyl-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-methyl-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]pyrrolidine-2-carboxylate
PubChem CID50958146
Molecular FormulaC16H23N3O5S
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC Namemethyl (2S,4R)-1-methyl-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2ccc3c(c2)OCCN3C)CN1C
InChIInChI=1S/C16H23N3O5S/c1-18-6-7-24-15-9-12(4-5-13(15)18)25(21,22)17-11-8-14(16(20)23-3)19(2)10-11/h4-5,9,11,14,17H,6-8,10H2,1-3H3/t11-,14+/m1/s1
InChIKeyWKTGWIDMVYZOAN-RISCZKNCSA-N
XLogP0.04
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S,4R)-1-methyl-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]pyrrolidine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S,4R)-4-hydroxy-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate
CID 133121013
N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 69448838
methyl (2S,4S)-4-[(3-cyanophenyl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate
CID 50961515
N-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]cyclopentanecarboxamide
CID 140520706
4-acetyl-N-cycloheptyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 126457873
methyl (2S,4S)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate
CID 50959237
4-methyl-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazine
CID 141196357
N-(cyclopropylmethyl)-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 58702059
1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
CID 57335530
N-cyclopentyl-4,6-dimethyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 22550805
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 110639743
N-[4-(4-ethylmorpholin-2-yl)phenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 24815719

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-methyl-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-methyl-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]pyrrolidine-2-carboxylate (CID 50958146) is methyl (2S,4R)-1-methyl-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-methyl-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-methyl-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2ccc3c(c2)OCCN3C)CN1C.
What is the InChIKey of methyl (2S,4R)-1-methyl-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]pyrrolidine-2-carboxylate?
The InChIKey is WKTGWIDMVYZOAN-RISCZKNCSA-N. The full InChI is InChI=1S/C16H23N3O5S/c1-18-6-7-24-15-9-12(4-5-13(15)18)25(21,22)17-11-8-14(16(20)23-3)19(2)10-11/h4-5,9,11,14,17H,6-8,10H2,1-3H3/t11-,14+/m1/s1.
What are the key properties of methyl (2S,4R)-1-methyl-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]pyrrolidine-2-carboxylate?
methyl (2S,4R)-1-methyl-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]pyrrolidine-2-carboxylate has a molecular weight of 369.44 g/mol, XLogP of 0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-methyl-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 50958146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).