(2S)-8-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzoxazine-7-carboxylic acid

C18H22N2O6 — CID 170727154

IUPAC(2S)-8-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzoxazine-7-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CC2=COc3cc(C(=O)O)c(CO)cc3N2C1
InChIInChI=1S/C18H22N2O6/c1-18(2,3)26-17(24)19-11-5-12-9-25-15-6-13(16(22)23)10(8-21)4-14(15)20(12)7-11/h4,6,9,11,21H,5,7-8H2,1-3H3,(H,19,24)(H,22,23)/t11-/m0/s1
InChIKeyLGTWMFQUAPBUOD-NSHDSACASA-N
MW362.38 g/mol
LogP2.21
Rot. Bonds3

About (2S)-8-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzoxazine-7-carboxylic acid

(2S)-8-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzoxazine-7-carboxylic acid (PubChem CID 170727154) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is (2S)-8-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzoxazine-7-carboxylic acid.

Molecular Properties

Compound Name(2S)-8-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzoxazine-7-carboxylic acid
PubChem CID170727154
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Name(2S)-8-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzoxazine-7-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CC2=COc3cc(C(=O)O)c(CO)cc3N2C1
InChIInChI=1S/C18H22N2O6/c1-18(2,3)26-17(24)19-11-5-12-9-25-15-6-13(16(22)23)10(8-21)4-14(15)20(12)7-11/h4,6,9,11,21H,5,7-8H2,1-3H3,(H,19,24)(H,22,23)/t11-/m0/s1
InChIKeyLGTWMFQUAPBUOD-NSHDSACASA-N
XLogP2.21
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-8-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzoxazine-7-carboxylic acid with MolForge

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Related Compounds

(2S,3aS)-8-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazine-7-carboxylic acid
CID 170727210
4-chloro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoic acid
CID 146361460
tert-butyl N-[(3S)-1-[2-fluoro-6-(hydroxymethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 174408764
3-fluoro-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoic acid
CID 134548411
tert-butyl N-[(3R)-1-tert-butylpyrrolidin-3-yl]carbamate
CID 59986888
tert-butyl N-(5-morpholin-4-yl-3,4-dihydro-2H-pyran-3-yl)carbamate
CID 145406239
2-methyl-5-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid
CID 166176301
tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 77496342
tert-butyl N-(1-tert-butylazetidin-3-yl)carbamate
CID 89460397
tert-butyl N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate
CID 66565985
tert-butyl N-[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994004
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119

Frequently Asked Questions

What is the IUPAC name of (2S)-8-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzoxazine-7-carboxylic acid?
The IUPAC name of (2S)-8-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzoxazine-7-carboxylic acid (CID 170727154) is (2S)-8-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzoxazine-7-carboxylic acid.
What is the SMILES notation for (2S)-8-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzoxazine-7-carboxylic acid?
The canonical SMILES for (2S)-8-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzoxazine-7-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CC2=COc3cc(C(=O)O)c(CO)cc3N2C1.
What is the InChIKey of (2S)-8-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzoxazine-7-carboxylic acid?
The InChIKey is LGTWMFQUAPBUOD-NSHDSACASA-N. The full InChI is InChI=1S/C18H22N2O6/c1-18(2,3)26-17(24)19-11-5-12-9-25-15-6-13(16(22)23)10(8-21)4-14(15)20(12)7-11/h4,6,9,11,21H,5,7-8H2,1-3H3,(H,19,24)(H,22,23)/t11-/m0/s1.
What are the key properties of (2S)-8-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzoxazine-7-carboxylic acid?
(2S)-8-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzoxazine-7-carboxylic acid has a molecular weight of 362.38 g/mol, XLogP of 2.21, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzoxazine-7-carboxylic acid is sourced from PubChem (CID 170727154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).