tert-butyl N-[(2R)-1-[(3R,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C29H46N2O6 — CID 159140100

IUPACtert-butyl N-[(2R)-1-[(3R,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc([C@@H]2CN(C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)C[C@]2(C)[C@@H](C)O)cc1OCC1CC1
InChIInChI=1S/C29H46N2O6/c1-18(32)29(8)17-31(25(33)24(27(2,3)4)30-26(34)37-28(5,6)7)15-21(29)20-12-13-22(35-9)23(14-20)36-16-19-10-11-19/h12-14,18-19,21,24,32H,10-11,15-17H2,1-9H3,(H,30,34)/t18-,21+,24+,29-/m1/s1
InChIKeyKHZJEWRNRJDUMQ-IXSORWJDSA-N
MW518.70 g/mol
LogP4.74
Rot. Bonds8

About tert-butyl N-[(2R)-1-[(3R,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-1-[(3R,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 159140100) has the molecular formula C29H46N2O6 and a molecular weight of 518.70 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(3R,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[(3R,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID159140100
Molecular FormulaC29H46N2O6
Molecular Weight518.70 g/mol
Exact Mass518.34
IUPAC Nametert-butyl N-[(2R)-1-[(3R,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc([C@@H]2CN(C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)C[C@]2(C)[C@@H](C)O)cc1OCC1CC1
InChIInChI=1S/C29H46N2O6/c1-18(32)29(8)17-31(25(33)24(27(2,3)4)30-26(34)37-28(5,6)7)15-21(29)20-12-13-22(35-9)23(14-20)36-16-19-10-11-19/h12-14,18-19,21,24,32H,10-11,15-17H2,1-9H3,(H,30,34)/t18-,21+,24+,29-/m1/s1
InChIKeyKHZJEWRNRJDUMQ-IXSORWJDSA-N
XLogP4.74
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.70
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2R)-1-[(3R,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(3R,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[(3R,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 159140100) is tert-butyl N-[(2R)-1-[(3R,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[(3R,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[(3R,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COc1ccc([C@@H]2CN(C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)C[C@]2(C)[C@@H](C)O)cc1OCC1CC1.
What is the InChIKey of tert-butyl N-[(2R)-1-[(3R,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KHZJEWRNRJDUMQ-IXSORWJDSA-N. The full InChI is InChI=1S/C29H46N2O6/c1-18(32)29(8)17-31(25(33)24(27(2,3)4)30-26(34)37-28(5,6)7)15-21(29)20-12-13-22(35-9)23(14-20)36-16-19-10-11-19/h12-14,18-19,21,24,32H,10-11,15-17H2,1-9H3,(H,30,34)/t18-,21+,24+,29-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[(3R,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[(3R,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 518.70 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[(3R,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159140100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).