tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate

C20H31N3O2 — CID 163229877

IUPACtert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2cccc(N3CCCC3)c2)CC1
InChIInChI=1S/C20H31N3O2/c1-20(2,3)25-19(24)23-13-7-12-22(14-15-23)18-9-6-8-17(16-18)21-10-4-5-11-21/h6,8-9,16H,4-5,7,10-15H2,1-3H3
InChIKeyAKVWOFVYTPOTPF-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.73
Rot. Bonds2

About tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate (PubChem CID 163229877) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
PubChem CID163229877
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Nametert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2cccc(N3CCCC3)c2)CC1
InChIInChI=1S/C20H31N3O2/c1-20(2,3)25-19(24)23-13-7-12-22(14-15-23)18-9-6-8-17(16-18)21-10-4-5-11-21/h6,8-9,16H,4-5,7,10-15H2,1-3H3
InChIKeyAKVWOFVYTPOTPF-UHFFFAOYSA-N
XLogP3.73
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464
tert-butyl 4-[(3-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 168512697
tert-butyl 4-[3-(bromomethyl)phenyl]piperazine-1-carboxylate
CID 118989347
tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759
tert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate
CID 69363112
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307
tert-butyl 4-(3-isocyanophenyl)piperazine-1-carboxylate
CID 20785690
tert-butyl 4-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxylate;1-[3-(trifluoromethyl)phenyl]-1,4-diazepane
CID 159737493
2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid
CID 155669790
tert-butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate
CID 69363807
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate (CID 163229877) is tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2cccc(N3CCCC3)c2)CC1.
What is the InChIKey of tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate?
The InChIKey is AKVWOFVYTPOTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-20(2,3)25-19(24)23-13-7-12-22(14-15-23)18-9-6-8-17(16-18)21-10-4-5-11-21/h6,8-9,16H,4-5,7,10-15H2,1-3H3.
What are the key properties of tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate has a molecular weight of 345.49 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 163229877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).