benzyl N-[(3R,6S,7R,8aR)-7-(aminomethyl)-3-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate

C18H25N3O3 — CID 59739774

IUPACbenzyl N-[(3R,6S,7R,8aR)-7-(aminomethyl)-3-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate
SMILESC[C@@H]1CC[C@@H]2C[C@H](CN)[C@H](NC(=O)OCc3ccccc3)C(=O)N21
InChIInChI=1S/C18H25N3O3/c1-12-7-8-15-9-14(10-19)16(17(22)21(12)15)20-18(23)24-11-13-5-3-2-4-6-13/h2-6,12,14-16H,7-11,19H2,1H3,(H,20,23)/t12-,14-,15-,16+/m1/s1
InChIKeyXWMNGWQHLJAVNT-MIGQKNRLSA-N
MW331.42 g/mol
LogP1.64
Rot. Bonds4

About benzyl N-[(3R,6S,7R,8aR)-7-(aminomethyl)-3-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate

benzyl N-[(3R,6S,7R,8aR)-7-(aminomethyl)-3-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate (PubChem CID 59739774) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is benzyl N-[(3R,6S,7R,8aR)-7-(aminomethyl)-3-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R,6S,7R,8aR)-7-(aminomethyl)-3-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate
PubChem CID59739774
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Namebenzyl N-[(3R,6S,7R,8aR)-7-(aminomethyl)-3-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate
SMILESC[C@@H]1CC[C@@H]2C[C@H](CN)[C@H](NC(=O)OCc3ccccc3)C(=O)N21
InChIInChI=1S/C18H25N3O3/c1-12-7-8-15-9-14(10-19)16(17(22)21(12)15)20-18(23)24-11-13-5-3-2-4-6-13/h2-6,12,14-16H,7-11,19H2,1H3,(H,20,23)/t12-,14-,15-,16+/m1/s1
InChIKeyXWMNGWQHLJAVNT-MIGQKNRLSA-N
XLogP1.64
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze benzyl N-[(3R,6S,7R,8aR)-7-(aminomethyl)-3-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(3R,4S)-4-(aminomethyl)-1-ethyl-2-oxopiperidin-3-yl]carbamate
CID 59739755
benzyl N-(1-cyclopropyl-5-methylpiperidin-3-yl)carbamate
CID 112545058
benzyl N-[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 70415779
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl 3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171936899
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70566665
tert-butyl (1R,2S)-7-oxo-2-(phenylmethoxycarbonylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate
CID 86620208
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
potassium (2S,3S)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonate
CID 23708792
benzyl N-(3-amino-4-hydroxycyclohexyl)carbamate
CID 130143236

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R,6S,7R,8aR)-7-(aminomethyl)-3-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate?
The IUPAC name of benzyl N-[(3R,6S,7R,8aR)-7-(aminomethyl)-3-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate (CID 59739774) is benzyl N-[(3R,6S,7R,8aR)-7-(aminomethyl)-3-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate.
What is the SMILES notation for benzyl N-[(3R,6S,7R,8aR)-7-(aminomethyl)-3-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate?
The canonical SMILES for benzyl N-[(3R,6S,7R,8aR)-7-(aminomethyl)-3-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate is C[C@@H]1CC[C@@H]2C[C@H](CN)[C@H](NC(=O)OCc3ccccc3)C(=O)N21.
What is the InChIKey of benzyl N-[(3R,6S,7R,8aR)-7-(aminomethyl)-3-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate?
The InChIKey is XWMNGWQHLJAVNT-MIGQKNRLSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-12-7-8-15-9-14(10-19)16(17(22)21(12)15)20-18(23)24-11-13-5-3-2-4-6-13/h2-6,12,14-16H,7-11,19H2,1H3,(H,20,23)/t12-,14-,15-,16+/m1/s1.
What are the key properties of benzyl N-[(3R,6S,7R,8aR)-7-(aminomethyl)-3-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate?
benzyl N-[(3R,6S,7R,8aR)-7-(aminomethyl)-3-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate has a molecular weight of 331.42 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R,6S,7R,8aR)-7-(aminomethyl)-3-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate is sourced from PubChem (CID 59739774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).