tert-butyl N-[(3R)-1-[(4R)-7-bromo-5-chloro-3,4-dihydro-2H-chromen-4-yl]pyrrolidin-3-yl]carbamate

C18H24BrClN2O3 — CID 164871823

IUPACtert-butyl N-[(3R)-1-[(4R)-7-bromo-5-chloro-3,4-dihydro-2H-chromen-4-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN([C@@H]2CCOc3cc(Br)cc(Cl)c32)C1
InChIInChI=1S/C18H24BrClN2O3/c1-18(2,3)25-17(23)21-12-4-6-22(10-12)14-5-7-24-15-9-11(19)8-13(20)16(14)15/h8-9,12,14H,4-7,10H2,1-3H3,(H,21,23)/t12-,14-/m1/s1
InChIKeyMBMNFAJYEFEQGT-TZMCWYRMSA-N
MW431.76 g/mol
LogP4.53
Rot. Bonds2

About tert-butyl N-[(3R)-1-[(4R)-7-bromo-5-chloro-3,4-dihydro-2H-chromen-4-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[(4R)-7-bromo-5-chloro-3,4-dihydro-2H-chromen-4-yl]pyrrolidin-3-yl]carbamate (PubChem CID 164871823) has the molecular formula C18H24BrClN2O3 and a molecular weight of 431.76 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[(4R)-7-bromo-5-chloro-3,4-dihydro-2H-chromen-4-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[(4R)-7-bromo-5-chloro-3,4-dihydro-2H-chromen-4-yl]pyrrolidin-3-yl]carbamate
PubChem CID164871823
Molecular FormulaC18H24BrClN2O3
Molecular Weight431.76 g/mol
Exact Mass430.07
IUPAC Nametert-butyl N-[(3R)-1-[(4R)-7-bromo-5-chloro-3,4-dihydro-2H-chromen-4-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN([C@@H]2CCOc3cc(Br)cc(Cl)c32)C1
InChIInChI=1S/C18H24BrClN2O3/c1-18(2,3)25-17(23)21-12-4-6-22(10-12)14-5-7-24-15-9-11(19)8-13(20)16(14)15/h8-9,12,14H,4-7,10H2,1-3H3,(H,21,23)/t12-,14-/m1/s1
InChIKeyMBMNFAJYEFEQGT-TZMCWYRMSA-N
XLogP4.53
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.76
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(4S)-7-bromo-5-chloro-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate
CID 170429029
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CID 56604508
tert-butyl N-(1-cyclopentylpyrrolidin-3-yl)carbamate
CID 68513412
tert-butyl N-[1-[[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]carbamate
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tert-butyl N-[1-(3-bromo-5-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
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tert-butyl N-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidin-4-yl]carbamate
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tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853
tert-butyl N-[(3R)-1-tert-butylpyrrolidin-3-yl]carbamate
CID 59986888
tert-butyl N-[1-(1-benzylpiperidin-4-yl)pyrrolidin-3-yl]carbamate
CID 90708252
tert-butyl N-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75993992
tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224
tert-butyl N-[1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidin-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[(4R)-7-bromo-5-chloro-3,4-dihydro-2H-chromen-4-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[(4R)-7-bromo-5-chloro-3,4-dihydro-2H-chromen-4-yl]pyrrolidin-3-yl]carbamate (CID 164871823) is tert-butyl N-[(3R)-1-[(4R)-7-bromo-5-chloro-3,4-dihydro-2H-chromen-4-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[(4R)-7-bromo-5-chloro-3,4-dihydro-2H-chromen-4-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[(4R)-7-bromo-5-chloro-3,4-dihydro-2H-chromen-4-yl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN([C@@H]2CCOc3cc(Br)cc(Cl)c32)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[(4R)-7-bromo-5-chloro-3,4-dihydro-2H-chromen-4-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is MBMNFAJYEFEQGT-TZMCWYRMSA-N. The full InChI is InChI=1S/C18H24BrClN2O3/c1-18(2,3)25-17(23)21-12-4-6-22(10-12)14-5-7-24-15-9-11(19)8-13(20)16(14)15/h8-9,12,14H,4-7,10H2,1-3H3,(H,21,23)/t12-,14-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[(4R)-7-bromo-5-chloro-3,4-dihydro-2H-chromen-4-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[(4R)-7-bromo-5-chloro-3,4-dihydro-2H-chromen-4-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 431.76 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[(4R)-7-bromo-5-chloro-3,4-dihydro-2H-chromen-4-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 164871823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).