oxan-4-yl N-cyclopropyl-N-[[(3S,4R)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]carbamate

About oxan-4-yl N-cyclopropyl-N-[[(3S,4R)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]carbamate

oxan-4-yl N-cyclopropyl-N-[[(3S,4R)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 68991982) has the molecular formula C30H48N2O7 and a molecular weight of 548.72 g/mol. Its IUPAC name is oxan-4-yl N-cyclopropyl-N-[[(3S,4R)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Name	oxan-4-yl N-cyclopropyl-N-[[(3S,4R)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID	68991982
Molecular Formula	C30H48N2O7
Molecular Weight	548.72 g/mol
Exact Mass	548.35
IUPAC Name	oxan-4-yl N-cyclopropyl-N-[[(3S,4R)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]carbamate
SMILES	COCCCOc1cc(O[C@@H](C[C@H]2CNC[C@H]2CN(C(=O)OC2CCOCC2)C2CC2)C(C)C)ccc1OC
InChI	InChI=1S/C30H48N2O7/c1-21(2)28(38-26-8-9-27(35-4)29(17-26)37-13-5-12-34-3)16-22-18-31-19-23(22)20-32(24-6-7-24)30(33)39-25-10-14-36-15-11-25/h8-9,17,21-25,28,31H,5-7,10-16,18-20H2,1-4H3/t22-,23-,28-/m0/s1
InChIKey	XHKDDXYFVVKLJC-LXWOLXCRSA-N
XLogP	4.52
TPSA	87.72 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	15
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.72
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl N-cyclopropyl-N-[[(3S,4R)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]carbamate?

The IUPAC name of oxan-4-yl N-cyclopropyl-N-[[(3S,4R)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]carbamate (CID 68991982) is oxan-4-yl N-cyclopropyl-N-[[(3S,4R)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]carbamate.

What is the SMILES notation for oxan-4-yl N-cyclopropyl-N-[[(3S,4R)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]carbamate?

The canonical SMILES for oxan-4-yl N-cyclopropyl-N-[[(3S,4R)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]carbamate is COCCCOc1cc(O[C@@H](C[C@H]2CNC[C@H]2CN(C(=O)OC2CCOCC2)C2CC2)C(C)C)ccc1OC.

What is the InChIKey of oxan-4-yl N-cyclopropyl-N-[[(3S,4R)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]carbamate?

The InChIKey is XHKDDXYFVVKLJC-LXWOLXCRSA-N. The full InChI is InChI=1S/C30H48N2O7/c1-21(2)28(38-26-8-9-27(35-4)29(17-26)37-13-5-12-34-3)16-22-18-31-19-23(22)20-32(24-6-7-24)30(33)39-25-10-14-36-15-11-25/h8-9,17,21-25,28,31H,5-7,10-16,18-20H2,1-4H3/t22-,23-,28-/m0/s1.

What are the key properties of oxan-4-yl N-cyclopropyl-N-[[(3S,4R)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]carbamate?

oxan-4-yl N-cyclopropyl-N-[[(3S,4R)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 548.72 g/mol, XLogP of 4.52, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for oxan-4-yl N-cyclopropyl-N-[[(3S,4R)-4-[(2S)-2-[4-methoxy-3-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 68991982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).