methyl (3S,8R)-8-methyl-8-(phenylmethoxycarbonylamino)-3,4,6,7-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-3-carboxylate

C18H23N3O4 — CID 23626839

IUPACmethyl (3S,8R)-8-methyl-8-(phenylmethoxycarbonylamino)-3,4,6,7-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN=C2N(CC[C@@]2(C)NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C18H23N3O4/c1-18(20-17(23)25-12-13-6-4-3-5-7-13)8-9-21-11-14(15(22)24-2)10-19-16(18)21/h3-7,14H,8-12H2,1-2H3,(H,20,23)/t14-,18+/m0/s1
InChIKeyJXXXLTQVIMVVOZ-KBXCAEBGSA-N
MW345.40 g/mol
LogP1.58
Rot. Bonds4

About methyl (3S,8R)-8-methyl-8-(phenylmethoxycarbonylamino)-3,4,6,7-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-3-carboxylate

methyl (3S,8R)-8-methyl-8-(phenylmethoxycarbonylamino)-3,4,6,7-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-3-carboxylate (PubChem CID 23626839) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl (3S,8R)-8-methyl-8-(phenylmethoxycarbonylamino)-3,4,6,7-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,8R)-8-methyl-8-(phenylmethoxycarbonylamino)-3,4,6,7-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-3-carboxylate
PubChem CID23626839
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Namemethyl (3S,8R)-8-methyl-8-(phenylmethoxycarbonylamino)-3,4,6,7-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN=C2N(CC[C@@]2(C)NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C18H23N3O4/c1-18(20-17(23)25-12-13-6-4-3-5-7-13)8-9-21-11-14(15(22)24-2)10-19-16(18)21/h3-7,14H,8-12H2,1-2H3,(H,20,23)/t14-,18+/m0/s1
InChIKeyJXXXLTQVIMVVOZ-KBXCAEBGSA-N
XLogP1.58
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3S,8R)-8-methyl-8-(phenylmethoxycarbonylamino)-3,4,6,7-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-3-carboxylate with MolForge

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Related Compounds

benzyl N-[1-(2-aminophenyl)-4-methylpiperidin-4-yl]carbamate
CID 68551535
benzyl N-[(3R)-1-(3-aminopropyl)-3-methyl-2-oxopyrrolidin-3-yl]carbamate
CID 23626669
2-[4-methyl-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-oxoacetic acid
CID 66741713
benzyl N-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]carbamate
CID 139248273
benzyl N-[1-(5-chloro-2-methyl-5H-pyrimidin-2-yl)cyclopropyl]carbamate
CID 123994106
methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate
CID 57467426
benzyl N-[(1S)-2-hydroxy-1-methylcyclopentyl]carbamate
CID 57287930
benzyl N-(1,6-dimethyl-2,3-dihydroinden-1-yl)carbamate
CID 145156063
tert-butyl 6-[4-methyl-4-(phenylmethoxycarbonylamino)piperidin-1-yl]pyridine-3-carboxylate
CID 66757137
1-O-benzyl 2-O-methyl 2-methylpiperidine-1,2-dicarboxylate
CID 25194780
benzyl N-(3-azabicyclo[4.1.0]heptan-6-yl)carbamate
CID 117045632
1-O-benzyl 2-O-methyl 5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate
CID 90082219

Frequently Asked Questions

What is the IUPAC name of methyl (3S,8R)-8-methyl-8-(phenylmethoxycarbonylamino)-3,4,6,7-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-3-carboxylate?
The IUPAC name of methyl (3S,8R)-8-methyl-8-(phenylmethoxycarbonylamino)-3,4,6,7-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-3-carboxylate (CID 23626839) is methyl (3S,8R)-8-methyl-8-(phenylmethoxycarbonylamino)-3,4,6,7-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-3-carboxylate.
What is the SMILES notation for methyl (3S,8R)-8-methyl-8-(phenylmethoxycarbonylamino)-3,4,6,7-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-3-carboxylate?
The canonical SMILES for methyl (3S,8R)-8-methyl-8-(phenylmethoxycarbonylamino)-3,4,6,7-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-3-carboxylate is COC(=O)[C@H]1CN=C2N(CC[C@@]2(C)NC(=O)OCc2ccccc2)C1.
What is the InChIKey of methyl (3S,8R)-8-methyl-8-(phenylmethoxycarbonylamino)-3,4,6,7-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-3-carboxylate?
The InChIKey is JXXXLTQVIMVVOZ-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-18(20-17(23)25-12-13-6-4-3-5-7-13)8-9-21-11-14(15(22)24-2)10-19-16(18)21/h3-7,14H,8-12H2,1-2H3,(H,20,23)/t14-,18+/m0/s1.
What are the key properties of methyl (3S,8R)-8-methyl-8-(phenylmethoxycarbonylamino)-3,4,6,7-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-3-carboxylate?
methyl (3S,8R)-8-methyl-8-(phenylmethoxycarbonylamino)-3,4,6,7-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-3-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,8R)-8-methyl-8-(phenylmethoxycarbonylamino)-3,4,6,7-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 23626839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).