benzyl (4S,5aS,8R,8aR)-8-(hydroxymethyl)-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate

C21H31NO4 — CID 162418687

IUPACbenzyl (4S,5aS,8R,8aR)-8-(hydroxymethyl)-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate
SMILESCC(C)C[C@@H]1CCO[C@@H]2[C@@H](C1)CN(C(=O)OCc1ccccc1)[C@@H]2CO
InChIInChI=1S/C21H31NO4/c1-15(2)10-17-8-9-25-20-18(11-17)12-22(19(20)13-23)21(24)26-14-16-6-4-3-5-7-16/h3-7,15,17-20,23H,8-14H2,1-2H3/t17-,18-,19+,20+/m0/s1
InChIKeyTVKIYHHNRSHIMT-VNTMZGSJSA-N
MW361.48 g/mol
LogP3.46
Rot. Bonds5

About benzyl (4S,5aS,8R,8aR)-8-(hydroxymethyl)-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate

benzyl (4S,5aS,8R,8aR)-8-(hydroxymethyl)-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate (PubChem CID 162418687) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is benzyl (4S,5aS,8R,8aR)-8-(hydroxymethyl)-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate.

Molecular Properties

Compound Namebenzyl (4S,5aS,8R,8aR)-8-(hydroxymethyl)-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate
PubChem CID162418687
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Namebenzyl (4S,5aS,8R,8aR)-8-(hydroxymethyl)-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate
SMILESCC(C)C[C@@H]1CCO[C@@H]2[C@@H](C1)CN(C(=O)OCc1ccccc1)[C@@H]2CO
InChIInChI=1S/C21H31NO4/c1-15(2)10-17-8-9-25-20-18(11-17)12-22(19(20)13-23)21(24)26-14-16-6-4-3-5-7-16/h3-7,15,17-20,23H,8-14H2,1-2H3/t17-,18-,19+,20+/m0/s1
InChIKeyTVKIYHHNRSHIMT-VNTMZGSJSA-N
XLogP3.46
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (4S,5aS,8R,8aR)-8-(hydroxymethyl)-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (4S,5aS,8R,8aR)-8-(hydroxymethyl)-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate?
The IUPAC name of benzyl (4S,5aS,8R,8aR)-8-(hydroxymethyl)-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate (CID 162418687) is benzyl (4S,5aS,8R,8aR)-8-(hydroxymethyl)-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate.
What is the SMILES notation for benzyl (4S,5aS,8R,8aR)-8-(hydroxymethyl)-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate?
The canonical SMILES for benzyl (4S,5aS,8R,8aR)-8-(hydroxymethyl)-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate is CC(C)C[C@@H]1CCO[C@@H]2[C@@H](C1)CN(C(=O)OCc1ccccc1)[C@@H]2CO.
What is the InChIKey of benzyl (4S,5aS,8R,8aR)-8-(hydroxymethyl)-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate?
The InChIKey is TVKIYHHNRSHIMT-VNTMZGSJSA-N. The full InChI is InChI=1S/C21H31NO4/c1-15(2)10-17-8-9-25-20-18(11-17)12-22(19(20)13-23)21(24)26-14-16-6-4-3-5-7-16/h3-7,15,17-20,23H,8-14H2,1-2H3/t17-,18-,19+,20+/m0/s1.
What are the key properties of benzyl (4S,5aS,8R,8aR)-8-(hydroxymethyl)-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate?
benzyl (4S,5aS,8R,8aR)-8-(hydroxymethyl)-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate has a molecular weight of 361.48 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S,5aS,8R,8aR)-8-(hydroxymethyl)-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate is sourced from PubChem (CID 162418687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).