(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

C18H24N2O6 — CID 170727210

IUPAC(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
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@H]2COc3cc(C(=O)O)c(CO)cc3N2C1
InChIInChI=1S/C18H24N2O6/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/h4,6,11-12,21H,5,7-9H2,1-3H3,(H,19,24)(H,22,23)/t11-,12-/m0/s1
InChIKeyAKLSTYMNSPVNJH-RYUDHWBXSA-N
MW364.40 g/mol
LogP1.74
Rot. Bonds3

About (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

(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 (PubChem CID 170727210) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170727210
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Name(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
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@H]2COc3cc(C(=O)O)c(CO)cc3N2C1
InChIInChI=1S/C18H24N2O6/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/h4,6,11-12,21H,5,7-9H2,1-3H3,(H,19,24)(H,22,23)/t11-,12-/m0/s1
InChIKeyAKLSTYMNSPVNJH-RYUDHWBXSA-N
XLogP1.74
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

tert-butyl N-[(4S,6S)-12-oxo-8,13-dioxa-2-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,15-trien-4-yl]carbamate
CID 170729665
(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
4-chloro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoic acid
CID 146361460
tert-butyl N-[1-(2-amino-5-bromophenyl)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate
CID 139446032
(4S,15S)-20-fluoro-11,16-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12,17-trioxo-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-15-carboxylic acid
CID 70792331
tert-butyl N-[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771200
tert-butyl N-(1-tert-butylazetidin-3-yl)carbamate
CID 89460397
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepine-7-carboxylic acid
CID 164835668
tert-butyl N-[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]carbamate
CID 56604508
tert-butyl N-[(3S)-1-[2-fluoro-6-(hydroxymethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 174408764
tert-butyl N-[1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]carbamate
CID 146560939
tert-butyl N-[(3R)-1-tert-butylpyrrolidin-3-yl]carbamate
CID 59986888

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)OC(=O)N[C@H]1C[C@H]2COc3cc(C(=O)O)c(CO)cc3N2C1.
What is the InChIKey of (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?
The InChIKey is AKLSTYMNSPVNJH-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H24N2O6/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/h4,6,11-12,21H,5,7-9H2,1-3H3,(H,19,24)(H,22,23)/t11-,12-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 364.40 g/mol, XLogP of 1.74, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170727210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).