methyl (2S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-2-carboxylate

C25H36N2O4 — CID 155266189

IUPACmethyl (2S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1CC1(CN(C(=O)OC(C)(C)C)[C@H]2C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C25H36N2O4/c1-24(2,3)31-23(29)27(21-15-19(21)18-9-6-5-7-10-18)17-25(12-13-25)16-26-14-8-11-20(26)22(28)30-4/h5-7,9-10,19-21H,8,11-17H2,1-4H3/t19-,20+,21+/m1/s1
InChIKeySHMPMHDZHPNCSF-HKBOAZHASA-N
MW428.57 g/mol
LogP4.20
Rot. Bonds7

About methyl (2S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-2-carboxylate (PubChem CID 155266189) has the molecular formula C25H36N2O4 and a molecular weight of 428.57 g/mol. Its IUPAC name is methyl (2S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-2-carboxylate
PubChem CID155266189
Molecular FormulaC25H36N2O4
Molecular Weight428.57 g/mol
Exact Mass428.27
IUPAC Namemethyl (2S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1CC1(CN(C(=O)OC(C)(C)C)[C@H]2C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C25H36N2O4/c1-24(2,3)31-23(29)27(21-15-19(21)18-9-6-5-7-10-18)17-25(12-13-25)16-26-14-8-11-20(26)22(28)30-4/h5-7,9-10,19-21H,8,11-17H2,1-4H3/t19-,20+,21+/m1/s1
InChIKeySHMPMHDZHPNCSF-HKBOAZHASA-N
XLogP4.20
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-2-carboxylate (CID 155266189) is methyl (2S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1CC1(CN(C(=O)OC(C)(C)C)[C@H]2C[C@@H]2c2ccccc2)CC1.
What is the InChIKey of methyl (2S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is SHMPMHDZHPNCSF-HKBOAZHASA-N. The full InChI is InChI=1S/C25H36N2O4/c1-24(2,3)31-23(29)27(21-15-19(21)18-9-6-5-7-10-18)17-25(12-13-25)16-26-14-8-11-20(26)22(28)30-4/h5-7,9-10,19-21H,8,11-17H2,1-4H3/t19-,20+,21+/m1/s1.
What are the key properties of methyl (2S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 428.57 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 155266189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).