tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate

C23H33N3O5 — CID 54491210

IUPACtert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)C2CCN(C(=O)OCc3ccccc3)C2)CC1
InChIInChI=1S/C23H33N3O5/c1-23(2,3)31-22(29)25-12-7-11-24(14-15-25)20(27)19-10-13-26(16-19)21(28)30-17-18-8-5-4-6-9-18/h4-6,8-9,19H,7,10-17H2,1-3H3
InChIKeyXVVUNZYRLLBOPC-UHFFFAOYSA-N
MW431.53 g/mol
LogP3.11
Rot. Bonds3

About tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate (PubChem CID 54491210) has the molecular formula C23H33N3O5 and a molecular weight of 431.53 g/mol. Its IUPAC name is tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate
PubChem CID54491210
Molecular FormulaC23H33N3O5
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC Nametert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)C2CCN(C(=O)OCc3ccccc3)C2)CC1
InChIInChI=1S/C23H33N3O5/c1-23(2,3)31-22(29)25-12-7-11-24(14-15-25)20(27)19-10-13-26(16-19)21(28)30-17-18-8-5-4-6-9-18/h4-6,8-9,19H,7,10-17H2,1-3H3
InChIKeyXVVUNZYRLLBOPC-UHFFFAOYSA-N
XLogP3.11
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 68818466
benzyl 3-(4-acetylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110678504
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852
tert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate
CID 170459926
1-O-benzyl 4-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 86686409
benzyl 3-(4-ethylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110678502
4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 102341805
4-(1-phenylmethoxycarbonylpiperidine-4-carbonyl)piperazine-1-carboxylic acid
CID 139534540
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 76614972
benzyl 4-[1,3-dihydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propan-2-yl]piperidine-1-carboxylate
CID 177118557
benzyl 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 178154212

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate (CID 54491210) is tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(C(=O)C2CCN(C(=O)OCc3ccccc3)C2)CC1.
What is the InChIKey of tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate?
The InChIKey is XVVUNZYRLLBOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O5/c1-23(2,3)31-22(29)25-12-7-11-24(14-15-25)20(27)19-10-13-26(16-19)21(28)30-17-18-8-5-4-6-9-18/h4-6,8-9,19H,7,10-17H2,1-3H3.
What are the key properties of tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate has a molecular weight of 431.53 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 54491210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).